5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid

C19H21ClN2O6S3 — CID 20774890

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCS(=O)(=O)NCc1ccc(C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C19H21ClN2O6S3/c1-31(27,28)21-9-13-6-7-17(30-13)19(26)22-15(8-18(24)25)16(23)11-29-10-12-4-2-3-5-14(12)20/h2-7,15,21H,8-11H2,1H3,(H,22,26)(H,24,25)
InChIKeyCOHRBAWPUPBKRN-UHFFFAOYSA-N
MW505.04 g/mol
LogP2.53
Rot. Bonds12

About 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid

5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 20774890) has the molecular formula C19H21ClN2O6S3 and a molecular weight of 505.04 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid
PubChem CID20774890
Molecular FormulaC19H21ClN2O6S3
Molecular Weight505.04 g/mol
Exact Mass504.03
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCS(=O)(=O)NCc1ccc(C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIInChI=1S/C19H21ClN2O6S3/c1-31(27,28)21-9-13-6-7-17(30-13)19(26)22-15(8-18(24)25)16(23)11-29-10-12-4-2-3-5-14(12)20/h2-7,15,21H,8-11H2,1H3,(H,22,26)(H,24,25)
InChIKeyCOHRBAWPUPBKRN-UHFFFAOYSA-N
XLogP2.53
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 10209949
5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
CID 10232330
3-[[5-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxo-5-(pyridin-3-ylmethylsulfanyl)pentanoic acid
CID 20774815
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55934875
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55448922
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 17444380
N'-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]benzohydrazide
CID 2221364
2-[(2-chlorophenyl)methylsulfanyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]acetamide
CID 8941071

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid (CID 20774890) is 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid is CS(=O)(=O)NCc1ccc(C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2Cl)s1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is COHRBAWPUPBKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S3/c1-31(27,28)21-9-13-6-7-17(30-13)19(26)22-15(8-18(24)25)16(23)11-29-10-12-4-2-3-5-14(12)20/h2-7,15,21H,8-11H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 505.04 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20774890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).