N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide

C21H15NO3S — CID 4870395

IUPACN-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2c(NC(=O)c3cccs3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C21H15NO3S/c1-13-8-10-14(11-9-13)18-19(23)15-5-2-3-6-16(15)25-21(18)22-20(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24)
InChIKeySYERLOCAOJRPRS-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.08
Rot. Bonds3

About N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide

N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide (PubChem CID 4870395) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
PubChem CID4870395
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC NameN-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2c(NC(=O)c3cccs3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C21H15NO3S/c1-13-8-10-14(11-9-13)18-19(23)15-5-2-3-6-16(15)25-21(18)22-20(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24)
InChIKeySYERLOCAOJRPRS-UHFFFAOYSA-N
XLogP5.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide
CID 4975081
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 4065338
N-[3-(4-bromophenyl)-4-oxochromen-2-yl]benzamide
CID 4900984
N-(8-methyl-3-naphthalen-1-yl-4-oxochromen-2-yl)thiophene-2-carboxamide
CID 7693008
4-fluoro-N-[3-(4-methoxyphenyl)-4-oxochromen-2-yl]benzamide
CID 7678084
N-[2-[(S)-(4-methylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 92501004
2-chloro-N-[3-(4-fluorophenyl)-4-oxochromen-2-yl]acetamide
CID 7463394
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
N-[6-chloro-3-(4-methylphenyl)-4-oxochromen-2-yl]furan-2-carboxamide
CID 4895274
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434
N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 139080929
N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide
CID 78577550

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide (CID 4870395) is N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide is Cc1ccc(-c2c(NC(=O)c3cccs3)oc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide?
The InChIKey is SYERLOCAOJRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S/c1-13-8-10-14(11-9-13)18-19(23)15-5-2-3-6-16(15)25-21(18)22-20(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24).
What are the key properties of N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide?
N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-4-oxochromen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4870395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).