5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid

C25H25ClN2O7S3 — CID 10232330

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCc1cc(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)C(=O)CSCc3ccccc3Cl)s2)ccc1O
InChIInChI=1S/C25H25ClN2O7S3/c1-15-10-18(7-8-21(15)29)38(34,35)27-12-17-6-9-23(37-17)25(33)28-20(11-24(31)32)22(30)14-36-13-16-4-2-3-5-19(16)26/h2-10,20,27,29H,11-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyLQDNXRRKVAQSIF-UHFFFAOYSA-N
MW597.14 g/mol
LogP3.97
Rot. Bonds13

About 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid

5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 10232330) has the molecular formula C25H25ClN2O7S3 and a molecular weight of 597.14 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
PubChem CID10232330
Molecular FormulaC25H25ClN2O7S3
Molecular Weight597.14 g/mol
Exact Mass596.05
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCc1cc(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)C(=O)CSCc3ccccc3Cl)s2)ccc1O
InChIInChI=1S/C25H25ClN2O7S3/c1-15-10-18(7-8-21(15)29)38(34,35)27-12-17-6-9-23(37-17)25(33)28-20(11-24(31)32)22(30)14-36-13-16-4-2-3-5-19(16)26/h2-10,20,27,29H,11-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyLQDNXRRKVAQSIF-UHFFFAOYSA-N
XLogP3.97
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.14
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(methanesulfonamidomethyl)thiophene-2-carbonyl]amino]-4-oxopentanoic acid
CID 20774890
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
N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxy-4-oxopentan-2-yl]-5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carboxamide
CID 59073823
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073798
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774933
N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90613039
3-chloro-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-4-methylbenzenesulfonamide
CID 90612314
N-[2-chloro-4-[(2-chlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 25037659
N-[(2-chlorophenyl)methyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37477890

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid (CID 10232330) is 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid is Cc1cc(S(=O)(=O)NCc2ccc(C(=O)NC(CC(=O)O)C(=O)CSCc3ccccc3Cl)s2)ccc1O.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is LQDNXRRKVAQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S3/c1-15-10-18(7-8-21(15)29)38(34,35)27-12-17-6-9-23(37-17)25(33)28-20(11-24(31)32)22(30)14-36-13-16-4-2-3-5-19(16)26/h2-10,20,27,29H,11-14H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid?
5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 597.14 g/mol, XLogP of 3.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).