5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde

C17H13FN2O3S2 — CID 178130812

IUPAC5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C=O)s3)c2c1F
InChIInChI=1S/C17H13FN2O3S2/c1-9-19-11-4-5-13(23-2)16(18)15(11)17(20-9)24-8-12(22)14-6-3-10(7-21)25-14/h3-7H,8H2,1-2H3
InChIKeyCKIMDSFENFRWLD-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.93
Rot. Bonds6

About 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde

5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde (PubChem CID 178130812) has the molecular formula C17H13FN2O3S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde
PubChem CID178130812
Molecular FormulaC17H13FN2O3S2
Molecular Weight376.43 g/mol
Exact Mass376.04
IUPAC Name5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc(C=O)s3)c2c1F
InChIInChI=1S/C17H13FN2O3S2/c1-9-19-11-4-5-13(23-2)16(18)15(11)17(20-9)24-8-12(22)14-6-3-10(7-21)25-14/h3-7H,8H2,1-2H3
InChIKeyCKIMDSFENFRWLD-UHFFFAOYSA-N
XLogP3.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442664
2-[(6-Methoxy-4-methylquinazolin-2-yl)sulfanyl]-1,2-diphenylethanone
CID 2931403
2-(2-Tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 1442469
S-(6-methoxy-4-methylquinazolin-2-yl) benzenecarbothioate
CID 750430
2-hydroxy-N-((5-(2-((6-methoxy-2-(trifluoromethyl)quinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)-2-methylpropanamide
CID 168950870
N-((5-(2-((2-(difluoromethyl)-6-methoxyquinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)-2-hydroxyacetamide
CID 168950900
2-hydroxy-N-((5-(2-((2-methyl-6-(trifluoromethoxy)quinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)acetamide
CID 168951006
2,2-difluoro-N-((5-(2-((6-methoxy-2-methylquinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)acetamide
CID 168951016
2,2-difluoro-N-((5-(2-((2-methyl-6-(trifluoromethoxy)quinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)cyclopropane-1-carboxamide
CID 168951038
N-((5-(2-((7-fluoro-6-methoxy-2-methylquinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)-2-hydroxyacetamide
CID 168951083
N-((5-(2-((8-fluoro-6-methoxy-2-methylquinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)-2-hydroxyacetamide
CID 168951120
N-((5-(2-((5-fluoro-6-methoxy-2-methylquinazolin-4-yl)thio)acetyl)thiophen-2-yl)methyl)-2-hydroxyacetamide
CID 168951121

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde (CID 178130812) is 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde is COc1ccc2nc(C)nc(SCC(=O)c3ccc(C=O)s3)c2c1F.
What is the InChIKey of 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde?
The InChIKey is CKIMDSFENFRWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S2/c1-9-19-11-4-5-13(23-2)16(18)15(11)17(20-9)24-8-12(22)14-6-3-10(7-21)25-14/h3-7H,8H2,1-2H3.
What are the key properties of 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde?
5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde has a molecular weight of 376.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 178130812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).