4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid

C17H15NO3S2 — CID 167966420

IUPAC4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(C)c(C(=O)NCc2cccc3ccsc23)c1C(=O)O
InChIInChI=1S/C17H15NO3S2/c1-9-13(14(17(20)21)10(2)23-9)16(19)18-8-12-5-3-4-11-6-7-22-15(11)12/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUEVCZZZVHVWPNX-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.21
Rot. Bonds4

About 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid

4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid (PubChem CID 167966420) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid
PubChem CID167966420
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Name4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(C)c(C(=O)NCc2cccc3ccsc23)c1C(=O)O
InChIInChI=1S/C17H15NO3S2/c1-9-13(14(17(20)21)10(2)23-9)16(19)18-8-12-5-3-4-11-6-7-22-15(11)12/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUEVCZZZVHVWPNX-UHFFFAOYSA-N
XLogP4.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-7-ylmethyl)-1-phenylmethanamine
CID 131228188
N-(1-benzothiophen-7-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxamide
CID 166360808
1-(1-benzothiophen-7-ylmethyl)-3-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]urea
CID 126822068
7-(bromomethyl)-1-benzothiophene
CID 10751761
3-(1-benzothiophen-7-yl)-2-chloropropanamide
CID 130770729
4-benzyl-7-hydroxy-N-[(2-methylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734579
N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 25105722
N-(2-chloroethyl)-1-benzothiophene-7-carboxamide
CID 130770736
5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110850663
1-(1-benzothiophen-7-yl)-2-methylpropan-1-one
CID 81153250
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
1-(1-benzothiophen-7-yl)-2-(diethylamino)-2-methylpropan-1-one
CID 81152756

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid (CID 167966420) is 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid is Cc1sc(C)c(C(=O)NCc2cccc3ccsc23)c1C(=O)O.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is UEVCZZZVHVWPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-9-13(14(17(20)21)10(2)23-9)16(19)18-8-12-5-3-4-11-6-7-22-15(11)12/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid?
4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 345.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylcarbamoyl)-2,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 167966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).