(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid

C10H13NO6S2 — CID 61145094

IUPAC(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C10H13NO6S2/c1-6-2-5-9(18-6)19(16,17)11-7(10(14)15)3-4-8(12)13/h2,5,7,11H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyBTYSIUIJOBYJHN-ZETCQYMHSA-N
MW307.35 g/mol
LogP0.65
Rot. Bonds7

About (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid

(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid (PubChem CID 61145094) has the molecular formula C10H13NO6S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
PubChem CID61145094
Molecular FormulaC10H13NO6S2
Molecular Weight307.35 g/mol
Exact Mass307.02
IUPAC Name(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C10H13NO6S2/c1-6-2-5-9(18-6)19(16,17)11-7(10(14)15)3-4-8(12)13/h2,5,7,11H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyBTYSIUIJOBYJHN-ZETCQYMHSA-N
XLogP0.65
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 62478448
2-[(5-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 60640830
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
(2R)-3-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 42255745
2-methyl-4-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 80540211
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82780936
(2S)-5-amino-2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-oxopentanoic acid
CID 61454387
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
2-[(5-ethylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 54947261
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid (CID 61145094) is (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid is Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid?
The InChIKey is BTYSIUIJOBYJHN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO6S2/c1-6-2-5-9(18-6)19(16,17)11-7(10(14)15)3-4-8(12)13/h2,5,7,11H,3-4H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid?
(2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid has a molecular weight of 307.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methylthiophen-2-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 61145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).