2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

C18H15ClN4O3S2 — CID 2487681

IUPAC2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C18H15ClN4O3S2/c1-2-6-23-17(26)12-8-10(19)3-4-13(12)21-18(23)28-9-14(24)22-16-11(15(20)25)5-7-27-16/h2-5,7-8H,1,6,9H2,(H2,20,25)(H,22,24)
InChIKeyHHJZZYDUATZVDL-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.13
Rot. Bonds7

About 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 2487681) has the molecular formula C18H15ClN4O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID2487681
Molecular FormulaC18H15ClN4O3S2
Molecular Weight434.93 g/mol
Exact Mass434.03
IUPAC Name2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C18H15ClN4O3S2/c1-2-6-23-17(26)12-8-10(19)3-4-13(12)21-18(23)28-9-14(24)22-16-11(15(20)25)5-7-27-16/h2-5,7-8H,1,6,9H2,(H2,20,25)(H,22,24)
InChIKeyHHJZZYDUATZVDL-UHFFFAOYSA-N
XLogP3.13
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (CID 2487681) is 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is HHJZZYDUATZVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S2/c1-2-6-23-17(26)12-8-10(19)3-4-13(12)21-18(23)28-9-14(24)22-16-11(15(20)25)5-7-27-16/h2-5,7-8H,1,6,9H2,(H2,20,25)(H,22,24).
What are the key properties of 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2487681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).