7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

C17H16ClN3O2S — CID 7427979

IUPAC7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)c2ccc[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H16ClN3O2S/c1-10(2)21-16(23)12-6-5-11(18)8-14(12)20-17(21)24-9-15(22)13-4-3-7-19-13/h3-8,10,19H,9H2,1-2H3
InChIKeyVTNSOBOFDXMDMU-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.93
Rot. Bonds5

About 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (PubChem CID 7427979) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
PubChem CID7427979
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)c2ccc[nH]2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H16ClN3O2S/c1-10(2)21-16(23)12-6-5-11(18)8-14(12)20-17(21)24-9-15(22)13-4-3-7-19-13/h3-8,10,19H,9H2,1-2H3
InChIKeyVTNSOBOFDXMDMU-UHFFFAOYSA-N
XLogP3.93
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 16542414
N-tert-butyl-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624649
N-[2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16569833
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylacetamide
CID 43039876
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 7428048
10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17444216
7-chloro-2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 8726531
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16599781
2-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 7174444
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (CID 7427979) is 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is CC(C)n1c(SCC(=O)c2ccc[nH]2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The InChIKey is VTNSOBOFDXMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-10(2)21-16(23)12-6-5-11(18)8-14(12)20-17(21)24-9-15(22)13-4-3-7-19-13/h3-8,10,19H,9H2,1-2H3.
What are the key properties of 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one has a molecular weight of 361.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 7427979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).