3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid

C14H12ClNO3S2 — CID 43357960

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12ClNO3S2/c15-10-3-1-9(2-4-10)7-20-8-12(17)16-11-5-6-21-13(11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyZRPPRMYZZDJHHK-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.97
Rot. Bonds6

About 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43357960) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43357960
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12ClNO3S2/c15-10-3-1-9(2-4-10)7-20-8-12(17)16-11-5-6-21-13(11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19)
InChIKeyZRPPRMYZZDJHHK-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
N-(5-chloro-2-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 110007033
5-acetyloxy-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 5058724
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid (CID 43357960) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid is O=C(CSCc1ccc(Cl)cc1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is ZRPPRMYZZDJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c15-10-3-1-9(2-4-10)7-20-8-12(17)16-11-5-6-21-13(11)14(18)19/h1-6H,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 341.84 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43357960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).