2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

C23H21NO3S — CID 139396749

IUPAC2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C23H21NO3S/c1-14-6-8-16(9-7-14)21(25)24-22-20(23(26)27)19(13-28-22)18-11-10-15-4-2-3-5-17(15)12-18/h2-9,13,18H,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyGBIGXCHAEHNKKO-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.28
Rot. Bonds4

About 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid

2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (PubChem CID 139396749) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
PubChem CID139396749
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1
InChIInChI=1S/C23H21NO3S/c1-14-6-8-16(9-7-14)21(25)24-22-20(23(26)27)19(13-28-22)18-11-10-15-4-2-3-5-17(15)12-18/h2-9,13,18H,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyGBIGXCHAEHNKKO-UHFFFAOYSA-N
XLogP5.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid (CID 139396749) is 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
The InChIKey is GBIGXCHAEHNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-14-6-8-16(9-7-14)21(25)24-22-20(23(26)27)19(13-28-22)18-11-10-15-4-2-3-5-17(15)12-18/h2-9,13,18H,10-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid?
2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 139396749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).