4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid

C15H15NO3S2 — CID 114915095

IUPAC4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H15NO3S2/c1-8-6-21-13(15(18)19)12(8)16-14(17)10-7-20-11-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyMUIBUTALBXPZRJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.95
Rot. Bonds3

About 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid

4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid (PubChem CID 114915095) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
PubChem CID114915095
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H15NO3S2/c1-8-6-21-13(15(18)19)12(8)16-14(17)10-7-20-11-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyMUIBUTALBXPZRJ-UHFFFAOYSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 45429091
N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43546745
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 1225770
3-[(3,5-dimethylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914554
4-methyl-3-(thiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914762
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914888
4-methyl-3-[(5-methylfuran-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 114915122
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid (CID 114915095) is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid?
The InChIKey is MUIBUTALBXPZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-8-6-21-13(15(18)19)12(8)16-14(17)10-7-20-11-5-3-2-4-9(10)11/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid?
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 114915095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).