(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C22H21ClN2O5S3 — CID 57479438

IUPAC(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1c(S(=O)(=O)N2CCSC2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O5S3/c1-13-16-12-15(23)7-8-18(16)32-22(13)33(29,30)25-9-10-31-20(25)19(26)24-17(21(27)28)11-14-5-3-2-4-6-14/h2-8,12,17,20H,9-11H2,1H3,(H,24,26)(H,27,28)/t17-,20?/m0/s1
InChIKeyMTQUWNAUEHXSMC-DIMJTDRSSA-N
MW525.07 g/mol
LogP3.74
Rot. Bonds7

About (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 57479438) has the molecular formula C22H21ClN2O5S3 and a molecular weight of 525.07 g/mol. Its IUPAC name is (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID57479438
Molecular FormulaC22H21ClN2O5S3
Molecular Weight525.07 g/mol
Exact Mass524.03
IUPAC Name(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1c(S(=O)(=O)N2CCSC2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O5S3/c1-13-16-12-15(23)7-8-18(16)32-22(13)33(29,30)25-9-10-31-20(25)19(26)24-17(21(27)28)11-14-5-3-2-4-6-14/h2-8,12,17,20H,9-11H2,1H3,(H,24,26)(H,27,28)/t17-,20?/m0/s1
InChIKeyMTQUWNAUEHXSMC-DIMJTDRSSA-N
XLogP3.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.07
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-3-(4,5-dichlorothiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoic acid
CID 20793979
(2S)-2-[[(2S)-3-(3,5-dichlorophenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 20793922
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-phenylmethoxyphenyl]-1-benzothiophene-2-sulfonamide
CID 18180067
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
N-[(1R)-3-hydroxy-1-phenylpropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 68622983
N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 10289920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 57479438) is (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid is Cc1c(S(=O)(=O)N2CCSC2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)sc2ccc(Cl)cc12.
What is the InChIKey of (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MTQUWNAUEHXSMC-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H21ClN2O5S3/c1-13-16-12-15(23)7-8-18(16)32-22(13)33(29,30)25-9-10-31-20(25)19(26)24-17(21(27)28)11-14-5-3-2-4-6-14/h2-8,12,17,20H,9-11H2,1H3,(H,24,26)(H,27,28)/t17-,20?/m0/s1.
What are the key properties of (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 525.07 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 57479438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).