(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide

C21H22N4O3S — CID 9329945

IUPAC(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-13-25-19(27)15-11-7-8-12-16(15)23-21(25)29-17(14-9-5-4-6-10-14)18(26)24-20(28)22-2/h4-12,17H,3,13H2,1-2H3,(H2,22,24,26,28)/t17-/m0/s1
InChIKeyYZNGIFOWSJMVPG-KRWDZBQOSA-N
MW410.50 g/mol
LogP3.10
Rot. Bonds6

About (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide

(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 9329945) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide
PubChem CID9329945
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide
SMILESCCCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-13-25-19(27)15-11-7-8-12-16(15)23-21(25)29-17(14-9-5-4-6-10-14)18(26)24-20(28)22-2/h4-12,17H,3,13H2,1-2H3,(H2,22,24,26,28)/t17-/m0/s1
InChIKeyYZNGIFOWSJMVPG-KRWDZBQOSA-N
XLogP3.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 7224643
N-cyclopropyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46825180
dimethyl-[3-[2-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374175
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46825133
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
CID 9360454
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
N'-[(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8940921
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide (CID 9329945) is (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide is CCCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is YZNGIFOWSJMVPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-13-25-19(27)15-11-7-8-12-16(15)23-21(25)29-17(14-9-5-4-6-10-14)18(26)24-20(28)22-2/h4-12,17H,3,13H2,1-2H3,(H2,22,24,26,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide?
(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 410.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 9329945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).