ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate

C26H35N3O4S — CID 5322471

IUPACethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
SMILESCCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCCC3=CCCCC3)ccc2c1=O
InChIInChI=1S/C26H35N3O4S/c1-3-5-9-16-29-25(32)21-13-12-20(24(31)27-15-14-19-10-7-6-8-11-19)17-22(21)28-26(29)34-18-23(30)33-4-2/h10,12-13,17H,3-9,11,14-16,18H2,1-2H3,(H,27,31)
InChIKeySHBLUVIQJFZSGD-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.86
Rot. Bonds12

About ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate

ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate (PubChem CID 5322471) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
PubChem CID5322471
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Nameethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
SMILESCCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCCC3=CCCCC3)ccc2c1=O
InChIInChI=1S/C26H35N3O4S/c1-3-5-9-16-29-25(32)21-13-12-20(24(31)27-15-14-19-10-7-6-8-11-19)17-22(21)28-26(29)34-18-23(30)33-4-2/h10,12-13,17H,3-9,11,14-16,18H2,1-2H3,(H,27,31)
InChIKeySHBLUVIQJFZSGD-UHFFFAOYSA-N
XLogP4.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23765721
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
CID 23996830
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
CID 22333625
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 4624957
methyl 3-butyl-4-oxo-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7737932
3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 2513090
3-benzyl-2-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 4830951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate (CID 5322471) is ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate is CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCCC3=CCCCC3)ccc2c1=O.
What is the InChIKey of ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate?
The InChIKey is SHBLUVIQJFZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-3-5-9-16-29-25(32)21-13-12-20(24(31)27-15-14-19-10-7-6-8-11-19)17-22(21)28-26(29)34-18-23(30)33-4-2/h10,12-13,17H,3-9,11,14-16,18H2,1-2H3,(H,27,31).
What are the key properties of ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate?
ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate has a molecular weight of 485.65 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 5322471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).