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

C15H16N4OS — CID 19474791

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H16N4OS/c1-9-12(8-19(2)18-9)14(20)17-15-11(7-16)10-5-3-4-6-13(10)21-15/h8H,3-6H2,1-2H3,(H,17,20)
InChIKeyLHWBFGVKDVBLAX-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.79
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 19474791) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID19474791
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H16N4OS/c1-9-12(8-19(2)18-9)14(20)17-15-11(7-16)10-5-3-4-6-13(10)21-15/h8H,3-6H2,1-2H3,(H,17,20)
InChIKeyLHWBFGVKDVBLAX-UHFFFAOYSA-N
XLogP2.79
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 999051
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 71944738
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 71939552
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
1-(2-aminoethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)imidazole-4-carboxamide
CID 107497766
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952
5-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylbenzamide
CID 61289852
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 841817
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
CID 18587249

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide (CID 19474791) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is LHWBFGVKDVBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9-12(8-19(2)18-9)14(20)17-15-11(7-16)10-5-3-4-6-13(10)21-15/h8H,3-6H2,1-2H3,(H,17,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 19474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).