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

C18H16N4O3S2 — CID 2472117

IUPAC2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H16N4O3S2/c1-2-8-22-17(25)11-5-3-4-6-13(11)20-18(22)27-10-14(23)21-16-12(15(19)24)7-9-26-16/h2-7,9H,1,8,10H2,(H2,19,24)(H,21,23)
InChIKeyDZPZUGAGWLOFOZ-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.47
Rot. Bonds7

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

2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 2472117) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID2472117
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H16N4O3S2/c1-2-8-22-17(25)11-5-3-4-6-13(11)20-18(22)27-10-14(23)21-16-12(15(19)24)7-9-26-16/h2-7,9H,1,8,10H2,(H2,19,24)(H,21,23)
InChIKeyDZPZUGAGWLOFOZ-UHFFFAOYSA-N
XLogP2.47
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Thienyl)-4(3H)-quinazolinone
CID 135415499
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
CID 135414635
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 2767705
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3632099
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide (CID 2472117) is 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is DZPZUGAGWLOFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-2-8-22-17(25)11-5-3-4-6-13(11)20-18(22)27-10-14(23)21-16-12(15(19)24)7-9-26-16/h2-7,9H,1,8,10H2,(H2,19,24)(H,21,23).
What are the key properties of 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2472117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).