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

C15H16N4OS — CID 19577863

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1
InChIInChI=1S/C15H16N4OS/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)17-14(20)12-5-6-19(2)18-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,20)
InChIKeyJYULXJBSFJJZOZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.73
Rot. Bonds2

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 19577863) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID19577863
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1
InChIInChI=1S/C15H16N4OS/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)17-14(20)12-5-6-19(2)18-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,20)
InChIKeyJYULXJBSFJJZOZ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
CID 1222099
N-[3-cyano-5-methyl-4-(4-propylphenyl)thiophen-2-yl]-2-methylpyrazole-3-carboxamide
CID 994839
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
CID 4771811
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1222859
N-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 1002503
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-3-pyrazolecarboxamide
CID 3521424
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770336
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 698783
2-[[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52947345
2-(benzylamino)-6-(1H-pyrazole-5-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 118735959
N-[3-cyano-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide
CID 168289532
N-[3-cyano-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-methylpyrazole-4-carboxamide
CID 168293878

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (CID 19577863) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide is CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is JYULXJBSFJJZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9-3-4-10-11(8-16)15(21-13(10)7-9)17-14(20)12-5-6-19(2)18-12/h5-6,9H,3-4,7H2,1-2H3,(H,17,20).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 300.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19577863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).