3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C22H22N2O4S — CID 71739691

IUPAC3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(OC)cc2)sc1C(=O)O
InChIInChI=1S/C22H22N2O4S/c1-3-24(14-15-7-5-4-6-8-15)22(27)23-18-13-19(29-20(18)21(25)26)16-9-11-17(28-2)12-10-16/h4-13H,3,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyNCUBQUPZDSYQSP-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.18
Rot. Bonds7

About 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 71739691) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID71739691
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(OC)cc2)sc1C(=O)O
InChIInChI=1S/C22H22N2O4S/c1-3-24(14-15-7-5-4-6-8-15)22(27)23-18-13-19(29-20(18)21(25)26)16-9-11-17(28-2)12-10-16/h4-13H,3,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyNCUBQUPZDSYQSP-UHFFFAOYSA-N
XLogP5.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 71739949
3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid
CID 71739950
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
N-[5-[[benzyl(ethyl)carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 51080356
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 24528941
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
N'-benzyl-N-(2,4-dimethoxyphenyl)-N'-ethylpropanediamide
CID 108947379
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 71739691) is 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(OC)cc2)sc1C(=O)O.
What is the InChIKey of 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is NCUBQUPZDSYQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-24(14-15-7-5-4-6-8-15)22(27)23-18-13-19(29-20(18)21(25)26)16-9-11-17(28-2)12-10-16/h4-13H,3,14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 71739691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).