N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H16ClN3O2S2 — CID 33197909

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-3-8-22(10-12-5-7-15(19)26-12)16(23)11-4-6-13-14(9-11)20-18(25)21(2)17(13)24/h3-7,9H,1,8,10H2,2H3,(H,20,25)
InChIKeyVPVFBXIWDCXTIC-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.14
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 33197909) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID33197909
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-3-8-22(10-12-5-7-15(19)26-12)16(23)11-4-6-13-14(9-11)20-18(25)21(2)17(13)24/h3-7,9H,1,8,10H2,2H3,(H,20,25)
InChIKeyVPVFBXIWDCXTIC-UHFFFAOYSA-N
XLogP4.14
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide 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

N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 78792313
N-[(5-chlorothiophen-2-yl)methyl]-3-methylsulfonyl-N-prop-2-enylbenzamide
CID 51177453
N-[(5-chlorothiophen-2-yl)methyl]-3,4,5-trimethoxy-N-prop-2-enylbenzamide
CID 55360432
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 107952045
N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-N-prop-2-enyl-1H-pyridine-2-carboxamide
CID 107362754
N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 55360447
N-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-N-prop-2-enylpyridine-3-carboxamide
CID 63973559
N-[(5-chlorothiophen-2-yl)methyl]-4-(methoxyiminomethyl)-N-prop-2-enylbenzamide
CID 102603636
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylthiophene-2-carboxamide
CID 60646137
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 78797158

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 33197909) is N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is VPVFBXIWDCXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-3-8-22(10-12-5-7-15(19)26-12)16(23)11-4-6-13-14(9-11)20-18(25)21(2)17(13)24/h3-7,9H,1,8,10H2,2H3,(H,20,25).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-4-oxo-N-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 33197909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).