5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid

C16H17NO4S — CID 119185444

IUPAC5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCOc1cc(CCNC(=O)c2ccc(C(=O)O)s2)ccc1C
InChIInChI=1S/C16H17NO4S/c1-10-3-4-11(9-12(10)21-2)7-8-17-15(18)13-5-6-14(22-13)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIGAIICAOKTVOK-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.74
Rot. Bonds6

About 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 119185444) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID119185444
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESCOc1cc(CCNC(=O)c2ccc(C(=O)O)s2)ccc1C
InChIInChI=1S/C16H17NO4S/c1-10-3-4-11(9-12(10)21-2)7-8-17-15(18)13-5-6-14(22-13)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIGAIICAOKTVOK-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685641
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
2-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185445
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 74250771
5-chloro-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 47222257
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
5-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 26851346
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 120668542
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 41309125
1-(3,5-dimethyl-4-pyridinyl)-3-[2-(3-methoxy-4-methylphenyl)ethyl]urea
CID 138014300

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid (CID 119185444) is 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid is COc1cc(CCNC(=O)c2ccc(C(=O)O)s2)ccc1C.
What is the InChIKey of 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is KIGAIICAOKTVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-3-4-11(9-12(10)21-2)7-8-17-15(18)13-5-6-14(22-13)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119185444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).