N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H15N3OS — CID 19615665

IUPACN-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C13H15N3OS/c1-16-8-10(7-14-16)15-13(17)12-6-9-4-2-3-5-11(9)18-12/h6-8H,2-5H2,1H3,(H,15,17)
InChIKeyYCBWHDHANRNZDM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.61
Rot. Bonds2

About N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 19615665) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID19615665
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1
InChIInChI=1S/C13H15N3OS/c1-16-8-10(7-14-16)15-13(17)12-6-9-4-2-3-5-11(9)18-12/h6-8H,2-5H2,1H3,(H,15,17)
InChIKeyYCBWHDHANRNZDM-UHFFFAOYSA-N
XLogP2.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 19615665) is N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cn1cc(NC(=O)c2cc3c(s2)CCCC3)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YCBWHDHANRNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-16-8-10(7-14-16)15-13(17)12-6-9-4-2-3-5-11(9)18-12/h6-8H,2-5H2,1H3,(H,15,17).
What are the key properties of N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19615665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).