4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid

C20H17ClN2O3S — CID 67224626

IUPAC4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c21-15-8-6-14(7-9-15)16-12-27-18(17(16)19(24)25)23-20(26)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,25)(H2,22,23,26)
InChIKeyUCDNRYKTLSFPDU-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.13
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 67224626) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID67224626
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c21-15-8-6-14(7-9-15)16-12-27-18(17(16)19(24)25)23-20(26)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,25)(H2,22,23,26)
InChIKeyUCDNRYKTLSFPDU-UHFFFAOYSA-N
XLogP5.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
CID 28859964
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid (CID 67224626) is 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid is O=C(NCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is UCDNRYKTLSFPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-15-8-6-14(7-9-15)16-12-27-18(17(16)19(24)25)23-20(26)22-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 400.89 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 67224626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).