(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid

C13H15N3O3S — CID 95204371

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
SMILESCc1ccsc1C(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H15N3O3S/c1-6-4-5-20-11(6)12(17)14-10(13(18)19)9-7(2)15-16-8(9)3/h4-5,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyWXBKKFYMQPSFBD-JTQLQIEISA-N
MW293.35 g/mol
LogP1.95
Rot. Bonds4

About (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid (PubChem CID 95204371) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
PubChem CID95204371
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
SMILESCc1ccsc1C(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H15N3O3S/c1-6-4-5-20-11(6)12(17)14-10(13(18)19)9-7(2)15-16-8(9)3/h4-5,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyWXBKKFYMQPSFBD-JTQLQIEISA-N
XLogP1.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
2-(4-fluorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 53216107
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95216398
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
(2R)-2-(2-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 107314389
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
CID 95563959
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218140
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid (CID 95204371) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid is Cc1ccsc1C(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid?
The InChIKey is WXBKKFYMQPSFBD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-6-4-5-20-11(6)12(17)14-10(13(18)19)9-7(2)15-16-8(9)3/h4-5,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 95204371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).