1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate

C111H129N11O15S5 — CID 159271440

IUPAC1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)c3ccccc3)CC1)Cc1ccccc1-2.CCSc1nc2c(c(=O)n1C)C(C)(C)Cc1ccc(OC)cc1-2.COCCSc1nc2c(c(=O)n1CC1CC1)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C29H31N3O3S.C22H26N2O4S.C21H24N2O4S.C21H26N2O2S.C18H22N2O2S/c1-3-15-32-27(34)24-25(30-28(32)36-19-18-35-2)23-12-8-7-11-22(23)20-29(24)13-16-31(17-14-29)26(33)21-9-5-4-6-10-21;1-6-9-24-19(25)17-18(23-21(24)29-11-10-27-4)16-8-7-14(20(26)28-5)12-15(16)13-22(17,2)3;1-5-9-23-19(26)17-18(22-20(23)28-6-2)15-8-7-14(27-12-16(24)25)10-13(15)11-21(17,3)4;1-21(2)12-15-6-4-5-7-16(15)18-17(21)19(24)23(13-14-8-9-14)20(22-18)26-11-10-25-3;1-6-23-17-19-15-13-9-12(22-5)8-7-11(13)10-18(2,3)14(15)16(21)20(17)4/h3-12H,1,13-20H2,2H3;6-8,12H,1,9-11,13H2,2-5H3;5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,24,25);4-7,14H,8-13H2,1-3H3;7-9H,6,10H2,1-5H3
InChIKeyKXTOWSCMMLFWIG-UHFFFAOYSA-N
MW2017.65 g/mol
LogP18.82
Rot. Bonds30

About 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate

1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate (PubChem CID 159271440) has the molecular formula C111H129N11O15S5 and a molecular weight of 2017.65 g/mol. Its IUPAC name is 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate.

Molecular Properties

Compound Name1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate
PubChem CID159271440
Molecular FormulaC111H129N11O15S5
Molecular Weight2017.65 g/mol
Exact Mass2015.83
IUPAC Name1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)c3ccccc3)CC1)Cc1ccccc1-2.CCSc1nc2c(c(=O)n1C)C(C)(C)Cc1ccc(OC)cc1-2.COCCSc1nc2c(c(=O)n1CC1CC1)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C29H31N3O3S.C22H26N2O4S.C21H24N2O4S.C21H26N2O2S.C18H22N2O2S/c1-3-15-32-27(34)24-25(30-28(32)36-19-18-35-2)23-12-8-7-11-22(23)20-29(24)13-16-31(17-14-29)26(33)21-9-5-4-6-10-21;1-6-9-24-19(25)17-18(23-21(24)29-11-10-27-4)16-8-7-14(20(26)28-5)12-15(16)13-22(17,2)3;1-5-9-23-19(26)17-18(22-20(23)28-6-2)15-8-7-14(27-12-16(24)25)10-13(15)11-21(17,3)4;1-21(2)12-15-6-4-5-7-16(15)18-17(21)19(24)23(13-14-8-9-14)20(22-18)26-11-10-25-3;1-6-23-17-19-15-13-9-12(22-5)8-7-11(13)10-18(2,3)14(15)16(21)20(17)4/h3-12H,1,13-20H2,2H3;6-8,12H,1,9-11,13H2,2-5H3;5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,24,25);4-7,14H,8-13H2,1-3H3;7-9H,6,10H2,1-5H3
InChIKeyKXTOWSCMMLFWIG-UHFFFAOYSA-N
XLogP18.82
TPSA304.51 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.65
LogP ≤ 518.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate?
The IUPAC name of 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate (CID 159271440) is 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate.
What is the SMILES notation for 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate?
The canonical SMILES for 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate is C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)c3ccccc3)CC1)Cc1ccccc1-2.CCSc1nc2c(c(=O)n1C)C(C)(C)Cc1ccc(OC)cc1-2.COCCSc1nc2c(c(=O)n1CC1CC1)C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate?
The InChIKey is KXTOWSCMMLFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S.C22H26N2O4S.C21H24N2O4S.C21H26N2O2S.C18H22N2O2S/c1-3-15-32-27(34)24-25(30-28(32)36-19-18-35-2)23-12-8-7-11-22(23)20-29(24)13-16-31(17-14-29)26(33)21-9-5-4-6-10-21;1-6-9-24-19(25)17-18(23-21(24)29-11-10-27-4)16-8-7-14(20(26)28-5)12-15(16)13-22(17,2)3;1-5-9-23-19(26)17-18(22-20(23)28-6-2)15-8-7-14(27-12-16(24)25)10-13(15)11-21(17,3)4;1-21(2)12-15-6-4-5-7-16(15)18-17(21)19(24)23(13-14-8-9-14)20(22-18)26-11-10-25-3;1-6-23-17-19-15-13-9-12(22-5)8-7-11(13)10-18(2,3)14(15)16(21)20(17)4/h3-12H,1,13-20H2,2H3;6-8,12H,1,9-11,13H2,2-5H3;5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,24,25);4-7,14H,8-13H2,1-3H3;7-9H,6,10H2,1-5H3.
What are the key properties of 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate?
1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate has a molecular weight of 2017.65 g/mol, XLogP of 18.82, 30 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate is sourced from PubChem (CID 159271440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).