(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

C23H30N4O5S — CID 41297643

IUPAC(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H30N4O5S/c1-14(20(28)26-22(30)24-2)33-23-25-17-13-19(32-4)18(31-3)12-16(17)21(29)27(23)11-10-15-8-6-5-7-9-15/h8,12-14H,5-7,9-11H2,1-4H3,(H2,24,26,28,30)/t14-/m1/s1
InChIKeyQSCPOXZHCCTHPG-CQSZACIVSA-N
MW474.58 g/mol
LogP3.24
Rot. Bonds8

About (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide

(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 41297643) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID41297643
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C23H30N4O5S/c1-14(20(28)26-22(30)24-2)33-23-25-17-13-19(32-4)18(31-3)12-16(17)21(29)27(23)11-10-15-8-6-5-7-9-15/h8,12-14H,5-7,9-11H2,1-4H3,(H2,24,26,28,30)/t14-/m1/s1
InChIKeyQSCPOXZHCCTHPG-CQSZACIVSA-N
XLogP3.24
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 42977108
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
N-(2-cyano-3-methylbutan-2-yl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42976873
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 112785413
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 41297643) is (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is QSCPOXZHCCTHPG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-14(20(28)26-22(30)24-2)33-23-25-17-13-19(32-4)18(31-3)12-16(17)21(29)27(23)11-10-15-8-6-5-7-9-15/h8,12-14H,5-7,9-11H2,1-4H3,(H2,24,26,28,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 474.58 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 41297643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).