2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid

C20H14ClNO5S — CID 2814791

IUPAC2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H14ClNO5S/c1-27-20(26)17-15(10-16(28-17)11-6-8-12(21)9-7-11)22-18(23)13-4-2-3-5-14(13)19(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyCDUNFVWZZFRDED-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.81
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid

2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid (PubChem CID 2814791) has the molecular formula C20H14ClNO5S and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
PubChem CID2814791
Molecular FormulaC20H14ClNO5S
Molecular Weight415.85 g/mol
Exact Mass415.03
IUPAC Name2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C20H14ClNO5S/c1-27-20(26)17-15(10-16(28-17)11-6-8-12(21)9-7-11)22-18(23)13-4-2-3-5-14(13)19(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyCDUNFVWZZFRDED-UHFFFAOYSA-N
XLogP4.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid (CID 2814791) is 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid is COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
The InChIKey is CDUNFVWZZFRDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO5S/c1-27-20(26)17-15(10-16(28-17)11-6-8-12(21)9-7-11)22-18(23)13-4-2-3-5-14(13)19(24)25/h2-10H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid?
2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid has a molecular weight of 415.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2814791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).