2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

C20H20ClN3O3S — CID 8537484

IUPAC2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)c1
InChIInChI=1S/C20H20ClN3O3S/c1-12-4-3-5-15(8-12)22-18(26)11-28-20-23-17-9-14(21)6-7-16(17)19(27)24(20)10-13(2)25/h3-9,13,25H,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyHIVMZLRZHGUJGE-ZDUSSCGKSA-N
MW417.92 g/mol
LogP3.47
Rot. Bonds6

About 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 8537484) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID8537484
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)c1
InChIInChI=1S/C20H20ClN3O3S/c1-12-4-3-5-15(8-12)22-18(26)11-28-20-23-17-9-14(21)6-7-16(17)19(27)24(20)10-13(2)25/h3-9,13,25H,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyHIVMZLRZHGUJGE-ZDUSSCGKSA-N
XLogP3.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504882
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 29244888

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (CID 8537484) is 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)c1.
What is the InChIKey of 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is HIVMZLRZHGUJGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-12-4-3-5-15(8-12)22-18(26)11-28-20-23-17-9-14(21)6-7-16(17)19(27)24(20)10-13(2)25/h3-9,13,25H,10-11H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 417.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 8537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).