2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid

C22H18ClNO3S — CID 58191392

IUPAC2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)[C@H]2CCc3ccccc3C2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3S/c23-17-9-7-14(8-10-17)20-19(22(26)27)18(12-28-20)24-21(25)16-6-5-13-3-1-2-4-15(13)11-16/h1-4,7-10,12,16H,5-6,11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyRRMVXMAVXHERFI-INIZCTEOSA-N
MW411.91 g/mol
LogP5.51
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 58191392) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID58191392
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)[C@H]2CCc3ccccc3C2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3S/c23-17-9-7-14(8-10-17)20-19(22(26)27)18(12-28-20)24-21(25)16-6-5-13-3-1-2-4-15(13)11-16/h1-4,7-10,12,16H,5-6,11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyRRMVXMAVXHERFI-INIZCTEOSA-N
XLogP5.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 58191392) is 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid is O=C(O)c1c(NC(=O)[C@H]2CCc3ccccc3C2)csc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is RRMVXMAVXHERFI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c23-17-9-7-14(8-10-17)20-19(22(26)27)18(12-28-20)24-21(25)16-6-5-13-3-1-2-4-15(13)11-16/h1-4,7-10,12,16H,5-6,11H2,(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 411.91 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).