3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid

C23H22ClNO4S — CID 4917226

IUPAC3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H22ClNO4S/c24-21-17-7-3-4-8-19(17)30-22(21)23(28)25-18(13-20(26)27)14-9-11-16(12-10-14)29-15-5-1-2-6-15/h3-4,7-12,15,18H,1-2,5-6,13H2,(H,25,28)(H,26,27)
InChIKeyFFZREBQTNYRWNS-UHFFFAOYSA-N
MW443.95 g/mol
LogP5.82
Rot. Bonds7

About 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid

3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid (PubChem CID 4917226) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid
PubChem CID4917226
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C23H22ClNO4S/c24-21-17-7-3-4-8-19(17)30-22(21)23(28)25-18(13-20(26)27)14-9-11-16(12-10-14)29-15-5-1-2-6-15/h3-4,7-12,15,18H,1-2,5-6,13H2,(H,25,28)(H,26,27)
InChIKeyFFZREBQTNYRWNS-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid (CID 4917226) is 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid is O=C(O)CC(NC(=O)c1sc2ccccc2c1Cl)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid?
The InChIKey is FFZREBQTNYRWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c24-21-17-7-3-4-8-19(17)30-22(21)23(28)25-18(13-20(26)27)14-9-11-16(12-10-14)29-15-5-1-2-6-15/h3-4,7-12,15,18H,1-2,5-6,13H2,(H,25,28)(H,26,27).
What are the key properties of 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid?
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid has a molecular weight of 443.95 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-cyclopentyloxyphenyl)propanoic acid is sourced from PubChem (CID 4917226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).