N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide

C14H16N4O2S — CID 3521424

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H16N4O2S/c1-18-9(6-7-16-18)13(20)17-14-11(12(15)19)8-4-2-3-5-10(8)21-14/h6-7H,2-5H2,1H3,(H2,15,19)(H,17,20)
InChIKeyOADBTQUFJGRQOJ-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.71
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide (PubChem CID 3521424) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
PubChem CID3521424
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H16N4O2S/c1-18-9(6-7-16-18)13(20)17-14-11(12(15)19)8-4-2-3-5-10(8)21-14/h6-7H,2-5H2,1H3,(H2,15,19)(H,17,20)
InChIKeyOADBTQUFJGRQOJ-UHFFFAOYSA-N
XLogP1.71
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide (CID 3521424) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
The InChIKey is OADBTQUFJGRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-18-9(6-7-16-18)13(20)17-14-11(12(15)19)8-4-2-3-5-10(8)21-14/h6-7H,2-5H2,1H3,(H2,15,19)(H,17,20).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide has a molecular weight of 304.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3521424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).