2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C22H14ClNO3S — CID 175133223

IUPAC2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESNC(=O)c1c(-c2scc(-c3ccc(Cl)cc3)c2C(=O)O)ccc2ccccc12
InChIInChI=1S/C22H14ClNO3S/c23-14-8-5-13(6-9-14)17-11-28-20(19(17)22(26)27)16-10-7-12-3-1-2-4-15(12)18(16)21(24)25/h1-11H,(H2,24,25)(H,26,27)
InChIKeyRSZTXIPEAOOZOR-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.69
Rot. Bonds4

About 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 175133223) has the molecular formula C22H14ClNO3S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID175133223
Molecular FormulaC22H14ClNO3S
Molecular Weight407.88 g/mol
Exact Mass407.04
IUPAC Name2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESNC(=O)c1c(-c2scc(-c3ccc(Cl)cc3)c2C(=O)O)ccc2ccccc12
InChIInChI=1S/C22H14ClNO3S/c23-14-8-5-13(6-9-14)17-11-28-20(19(17)22(26)27)16-10-7-12-3-1-2-4-15(12)18(16)21(24)25/h1-11H,(H2,24,25)(H,26,27)
InChIKeyRSZTXIPEAOOZOR-UHFFFAOYSA-N
XLogP5.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 175133223) is 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid is NC(=O)c1c(-c2scc(-c3ccc(Cl)cc3)c2C(=O)O)ccc2ccccc12.
What is the InChIKey of 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is RSZTXIPEAOOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO3S/c23-14-8-5-13(6-9-14)17-11-28-20(19(17)22(26)27)16-10-7-12-3-1-2-4-15(12)18(16)21(24)25/h1-11H,(H2,24,25)(H,26,27).
What are the key properties of 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 407.88 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carbamoylnaphthalen-2-yl)-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 175133223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).