(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid

C15H17ClN2O3S — CID 120615047

IUPAC(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C15H17ClN2O3S/c1-2-3-4-11(15(20)21)18-14(19)10-8-17-7-9(10)12-5-6-13(16)22-12/h5-8,11,17H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyWSQDICLIAMNLNK-NSHDSACASA-N
MW340.83 g/mol
LogP3.77
Rot. Bonds7

About (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid

(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid (PubChem CID 120615047) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid
PubChem CID120615047
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C15H17ClN2O3S/c1-2-3-4-11(15(20)21)18-14(19)10-8-17-7-9(10)12-5-6-13(16)22-12/h5-8,11,17H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyWSQDICLIAMNLNK-NSHDSACASA-N
XLogP3.77
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363106
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
2-[[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119223531
4-(5-chlorothiophen-2-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-3-carboxamide
CID 47516911
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
(2S)-2-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 120615362
2-(2H-triazole-4-carbonylamino)hexanoic acid
CID 63283324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid (CID 120615047) is (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1c[nH]cc1-c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid?
The InChIKey is WSQDICLIAMNLNK-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-2-3-4-11(15(20)21)18-14(19)10-8-17-7-9(10)12-5-6-13(16)22-12/h5-8,11,17H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid?
(2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid has a molecular weight of 340.83 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).