4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid

C19H17NO3S — CID 175140929

IUPAC4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)O)c1C
InChIInChI=1S/C19H17NO3S/c1-10-8-9-15(14-7-5-4-6-13(10)14)17(21)20-18-16(19(22)23)11(2)12(3)24-18/h4-9H,1-3H3,(H,20,21)(H,22,23)
InChIKeyJCUCBRIWFXMQNV-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.78
Rot. Bonds3

About 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 175140929) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID175140929
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)O)c1C
InChIInChI=1S/C19H17NO3S/c1-10-8-9-15(14-7-5-4-6-13(10)14)17(21)20-18-16(19(22)23)11(2)12(3)24-18/h4-9H,1-3H3,(H,20,21)(H,22,23)
InChIKeyJCUCBRIWFXMQNV-UHFFFAOYSA-N
XLogP4.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 950144
2-[(5-chloro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 82877767
4,5-dimethyl-2-[[2-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 16775676
4,5-dimethyl-2-[(4-methylthiophene-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 79802404
2-[(2,4-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777479
2-[(2,2-diphenylacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 1318924
2-[(2,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 29280549
4,5-dimethyl-2-(naphthalene-2-carbonylamino)thiophene-3-carboxylic acid
CID 16773867
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
N,4-dimethylnaphthalene-1-carboxamide
CID 90054861
2-[(2-iodo-3-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56502350
2-acetamido-4,5-dimethyl-N-(2-methylphenyl)thiophene-3-carboxamide
CID 23739793

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid (CID 175140929) is 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is JCUCBRIWFXMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-10-8-9-15(14-7-5-4-6-13(10)14)17(21)20-18-16(19(22)23)11(2)12(3)24-18/h4-9H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(4-methylnaphthalene-1-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 175140929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).