7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

C23H26ClN3O3S — CID 42015397

IUPAC7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)c1C
InChIInChI=1S/C23H26ClN3O3S/c1-5-9-26-15(2)12-19(16(26)3)21(28)14-31-23-25-20-13-17(24)7-8-18(20)22(29)27(23)10-6-11-30-4/h5,7-8,12-13H,1,6,9-11,14H2,2-4H3
InChIKeyHVSVUZPWIRPZHS-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.67
Rot. Bonds10

About 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one

7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 42015397) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID42015397
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)c1C
InChIInChI=1S/C23H26ClN3O3S/c1-5-9-26-15(2)12-19(16(26)3)21(28)14-31-23-25-20-13-17(24)7-8-18(20)22(29)27(23)10-6-11-30-4/h5,7-8,12-13H,1,6,9-11,14H2,2-4H3
InChIKeyHVSVUZPWIRPZHS-UHFFFAOYSA-N
XLogP4.67
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55321036
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611191
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
6-amino-5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24567355
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
N-(2-chloro-4,6-dimethylphenyl)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42015354
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42402920

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one (CID 42015397) is 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is C=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)c1C.
What is the InChIKey of 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is HVSVUZPWIRPZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-5-9-26-15(2)12-19(16(26)3)21(28)14-31-23-25-20-13-17(24)7-8-18(20)22(29)27(23)10-6-11-30-4/h5,7-8,12-13H,1,6,9-11,14H2,2-4H3.
What are the key properties of 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one?
7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 460.00 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 42015397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).