2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid

C14H15N3O3S — CID 119231006

IUPAC2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)c2csc3c2CCCC3)n1
InChIInChI=1S/C14H15N3O3S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-21-11-4-2-1-3-9(10)11/h5-6,8H,1-4,7H2,(H,18,19)(H,15,16,20)
InChIKeyNJDUYOWVFGUTBY-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.16
Rot. Bonds4

About 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 119231006) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID119231006
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)c2csc3c2CCCC3)n1
InChIInChI=1S/C14H15N3O3S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-21-11-4-2-1-3-9(10)11/h5-6,8H,1-4,7H2,(H,18,19)(H,15,16,20)
InChIKeyNJDUYOWVFGUTBY-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylpyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18152532
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 1225770
2-[3-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 119231065
2-[3-[(3-ethylthiophene-2-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119231148
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
2-[3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230457
2-[3-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]acetic acid
CID 120524741
2-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 129402351
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 120524678
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828
(2R)-3-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)propanoic acid
CID 119367338

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid (CID 119231006) is 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)c2csc3c2CCCC3)n1.
What is the InChIKey of 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is NJDUYOWVFGUTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-21-11-4-2-1-3-9(10)11/h5-6,8H,1-4,7H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).