2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid

C17H21N3O3S — CID 50969553

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1cc2c(s1)CCCCC2)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-9-14(10(2)20-19-9)15(17(22)23)18-16(21)13-8-11-6-4-3-5-7-12(11)24-13/h8,15H,3-7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUFKJWFMGSFCAJD-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.91
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid (PubChem CID 50969553) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid
PubChem CID50969553
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1cc2c(s1)CCCCC2)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-9-14(10(2)20-19-9)15(17(22)23)18-16(21)13-8-11-6-4-3-5-7-12(11)24-13/h8,15H,3-7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyUFKJWFMGSFCAJD-UHFFFAOYSA-N
XLogP2.91
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl){[(4-methyl-5-phenyl-2-thienyl)carbonyl]amino}acetic acid
CID 50954455
(3,5-dimethyl-1H-pyrazol-4-yl){[(3-methyl-2-thienyl)carbonyl]amino}acetic acid
CID 50958112
2-[(2R)-2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid
CID 30876790
2-[(2S)-2-[5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl]acetic acid
CID 30876792
[2-(5-{[(1,4,5,6-Tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}-2-thienyl)-1-pyrrolidinyl]acetic acid
CID 45178083
N-[1-(Thiophen-2-YL)butyl]-2H,4H,5H,6H,7H,8H-cyclohepta[C]pyrazole-3-carboxamide
CID 46964017
N-(2-methyl-1-thiophen-2-ylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 46964037
N-(1-thiophen-2-ylpropan-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 46964418
N-[(1R)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 51495331
N-[(1S)-1-thiophen-2-ylbutyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 51495332
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 51495337
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 51495338

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid (CID 50969553) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid is Cc1n[nH]c(C)c1C(NC(=O)c1cc2c(s1)CCCCC2)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid?
The InChIKey is UFKJWFMGSFCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9-14(10(2)20-19-9)15(17(22)23)18-16(21)13-8-11-6-4-3-5-7-12(11)24-13/h8,15H,3-7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)acetic acid is sourced from PubChem (CID 50969553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).