N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide

C20H21N3O3S — CID 136685449

IUPACN-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O3S/c24-17(12-7-9-14(10-8-12)21-18(25)13-5-6-13)11-27-20-22-16-4-2-1-3-15(16)19(26)23-20/h7-10,13H,1-6,11H2,(H,21,25)(H,22,23,26)
InChIKeyBNSKREBJLKUVLS-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.97
Rot. Bonds6

About N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide

N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide (PubChem CID 136685449) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide
PubChem CID136685449
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H21N3O3S/c24-17(12-7-9-14(10-8-12)21-18(25)13-5-6-13)11-27-20-22-16-4-2-1-3-15(16)19(26)23-20/h7-10,13H,1-6,11H2,(H,21,25)(H,22,23,26)
InChIKeyBNSKREBJLKUVLS-UHFFFAOYSA-N
XLogP2.97
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
N-cyclohexyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135773967
N-(2-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135693229
3-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 172994488
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680928
N-(3,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135595016
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 135747745
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975
N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773925

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide (CID 136685449) is N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide is O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide?
The InChIKey is BNSKREBJLKUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-17(12-7-9-14(10-8-12)21-18(25)13-5-6-13)11-27-20-22-16-4-2-1-3-15(16)19(26)23-20/h7-10,13H,1-6,11H2,(H,21,25)(H,22,23,26).
What are the key properties of N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide?
N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 136685449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).