methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate

C17H13NO3S — CID 2423033

IUPACmethyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-4-2-11(3-5-12)16(19)18-14-6-7-15-13(10-14)8-9-22-15/h2-10H,1H3,(H,18,19)
InChIKeyUVASTMSRJCYKQM-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.94
Rot. Bonds3

About methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate

methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate (PubChem CID 2423033) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
PubChem CID2423033
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-4-2-11(3-5-12)16(19)18-14-6-7-15-13(10-14)8-9-22-15/h2-10H,1H3,(H,18,19)
InChIKeyUVASTMSRJCYKQM-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-5-yl)-4-(ethylamino)benzamide
CID 65450538
N-(1-benzothiophen-5-yl)-4-ethoxybenzamide
CID 23796811
N-(1-benzothiophen-5-yl)-4-bromo-3-hydroxybenzamide
CID 103872126
3-amino-N-(1-benzothiophen-5-yl)-4-bromobenzamide
CID 62057837
N-(1-benzothiophen-5-yl)-4-fluoro-3-sulfanylbenzamide
CID 107031254
N-(1-benzothiophen-5-yl)-6-fluoropyridine-3-carboxamide
CID 63979318
N-(1-benzothiophen-5-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103763594
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
N-(1-benzothiophen-5-yl)-3-bromo-5-chlorobenzamide
CID 107951910
2-amino-N-(1-benzothiophen-5-yl)-4-methoxybenzamide
CID 115412638
2-amino-N-(1-benzothiophen-5-yl)-6-methoxybenzamide
CID 81395610
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
CID 104586668

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate (CID 2423033) is methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1.
What is the InChIKey of methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate?
The InChIKey is UVASTMSRJCYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-17(20)12-4-2-11(3-5-12)16(19)18-14-6-7-15-13(10-14)8-9-22-15/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate?
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate has a molecular weight of 311.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate is sourced from PubChem (CID 2423033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).