2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide

C18H20N4O3S — CID 135747736

IUPAC2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
SMILESC[C@H](Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C18H20N4O3S/c1-10(16(24)20-13-8-4-2-6-11(13)15(19)23)26-18-21-14-9-5-3-7-12(14)17(25)22-18/h2,4,6,8,10H,3,5,7,9H2,1H3,(H2,19,23)(H,20,24)(H,21,22,25)/t10-/m0/s1
InChIKeyLCDLHNYMHAPLKF-JTQLQIEISA-N
MW372.45 g/mol
LogP1.87
Rot. Bonds5

About 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide

2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide (PubChem CID 135747736) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
PubChem CID135747736
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
SMILESC[C@H](Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C18H20N4O3S/c1-10(16(24)20-13-8-4-2-6-11(13)15(19)23)26-18-21-14-9-5-3-7-12(14)17(25)22-18/h2,4,6,8,10H,3,5,7,9H2,1H3,(H2,19,23)(H,20,24)(H,21,22,25)/t10-/m0/s1
InChIKeyLCDLHNYMHAPLKF-JTQLQIEISA-N
XLogP1.87
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135590126
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135505422
(2R)-N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135888776
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
N-(2,6-difluorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684112
(2S)-N-(3-chlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135763813
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135546866
(2S)-N-(3,5-dichlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135552323
N-(3-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136684166
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136685390
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 136685359
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide?
The IUPAC name of 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide (CID 135747736) is 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide.
What is the SMILES notation for 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide?
The canonical SMILES for 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide is C[C@H](Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide?
The InChIKey is LCDLHNYMHAPLKF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-10(16(24)20-13-8-4-2-6-11(13)15(19)23)26-18-21-14-9-5-3-7-12(14)17(25)22-18/h2,4,6,8,10H,3,5,7,9H2,1H3,(H2,19,23)(H,20,24)(H,21,22,25)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide?
2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide has a molecular weight of 372.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide is sourced from PubChem (CID 135747736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).