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

C14H15N3O3S — CID 61017571

IUPAC2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C14H15N3O3S/c18-13(19)8-17-7-10(6-15-17)16-14(20)12-5-9-3-1-2-4-11(9)21-12/h5-7H,1-4,8H2,(H,16,20)(H,18,19)
InChIKeyGWEDKISCUFFCSX-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.16
Rot. Bonds4

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

2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 61017571) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID61017571
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C14H15N3O3S/c18-13(19)8-17-7-10(6-15-17)16-14(20)12-5-9-3-1-2-4-11(9)21-12/h5-7H,1-4,8H2,(H,16,20)(H,18,19)
InChIKeyGWEDKISCUFFCSX-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-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245434
1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-1H-pyrazole
CID 1246517
4-(4-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1505473
N-(1-methyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 19615665
5-methyl-N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43074247
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 47057480
N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 47067299
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 49055288
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 49089067
N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 51078650
4-(2-aminocyclopropyl)-5-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 118432634
N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)benzo[b]thiophene-2-carboxamide
CID 71810136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid (CID 61017571) is 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1.
What is the InChIKey of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is GWEDKISCUFFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-13(19)8-17-7-10(6-15-17)16-14(20)12-5-9-3-1-2-4-11(9)21-12/h5-7H,1-4,8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid?
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-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-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).