7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one

C27H29ClN2O3S — CID 3988678

IUPAC7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)c2cc1C(C)C
InChIInChI=1S/C27H29ClN2O3S/c1-15(2)8-9-30-26(32)20-7-6-19(28)12-23(20)29-27(30)34-14-18-11-25(31)33-24-10-17(5)21(16(3)4)13-22(18)24/h6-7,10-13,15-16H,8-9,14H2,1-5H3
InChIKeyDYGRDJYNFOIDPP-UHFFFAOYSA-N
MW497.06 g/mol
LogP6.93
Rot. Bonds7

About 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 3988678) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID3988678
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)c2cc1C(C)C
InChIInChI=1S/C27H29ClN2O3S/c1-15(2)8-9-30-26(32)20-7-6-19(28)12-23(20)29-27(30)34-14-18-11-25(31)33-24-10-17(5)21(16(3)4)13-22(18)24/h6-7,10-13,15-16H,8-9,14H2,1-5H3
InChIKeyDYGRDJYNFOIDPP-UHFFFAOYSA-N
XLogP6.93
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 30206453
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3971450
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 3988678) is 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one is Cc1cc2oc(=O)cc(CSc3nc4cc(Cl)ccc4c(=O)n3CCC(C)C)c2cc1C(C)C.
What is the InChIKey of 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is DYGRDJYNFOIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-15(2)8-9-30-26(32)20-7-6-19(28)12-23(20)29-27(30)34-14-18-11-25(31)33-24-10-17(5)21(16(3)4)13-22(18)24/h6-7,10-13,15-16H,8-9,14H2,1-5H3.
What are the key properties of 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 497.06 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3988678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).