(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid

C12H15N5O3S — CID 107143972

IUPAC(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sccc1-n1cnnn1)C(=O)O
InChIInChI=1S/C12H15N5O3S/c1-2-3-4-8(12(19)20)14-11(18)10-9(5-6-21-10)17-7-13-15-16-17/h5-8H,2-4H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1
InChIKeyKANRGEZKHKODJB-QMMMGPOBSA-N
MW309.35 g/mol
LogP1.10
Rot. Bonds7

About (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid

(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid (PubChem CID 107143972) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid
PubChem CID107143972
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1sccc1-n1cnnn1)C(=O)O
InChIInChI=1S/C12H15N5O3S/c1-2-3-4-8(12(19)20)14-11(18)10-9(5-6-21-10)17-7-13-15-16-17/h5-8H,2-4H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1
InChIKeyKANRGEZKHKODJB-QMMMGPOBSA-N
XLogP1.10
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]propanoic acid
CID 43357785
N-(1-aminohexan-2-yl)-3-(tetrazol-1-yl)thiophene-2-carboxamide;hydrochloride
CID 119668151
3-methyl-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 43356470
(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782
N-(5-hydroxy-4-methylpentyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 103862134
3-(tetrazol-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
CID 103716375
N-(4-hydroxy-2-methylbutyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 66108564
N-[1-(5-methylthiophen-2-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 51092429
methyl 2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]acetate
CID 43623271
N-butyl-N-(2-hydroxyethyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 61219329
3-(tetrazol-1-yl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 75370933
N-(2,3-dihydroxypropyl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 66177071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid (CID 107143972) is (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1sccc1-n1cnnn1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid?
The InChIKey is KANRGEZKHKODJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-2-3-4-8(12(19)20)14-11(18)10-9(5-6-21-10)17-7-13-15-16-17/h5-8H,2-4H2,1H3,(H,14,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 107143972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).