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

C16H17N5O3S — CID 4772966

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)nn1C
InChIInChI=1S/C16H17N5O3S/c1-8-4-5-10-11(7-17)16(25-12(10)6-8)18-15(22)13-14(21(23)24)9(2)20(3)19-13/h8H,4-6H2,1-3H3,(H,18,22)
InChIKeyXOFUZPWNRGSEFK-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.95
Rot. Bonds3

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 4772966) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID4772966
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)nn1C
InChIInChI=1S/C16H17N5O3S/c1-8-4-5-10-11(7-17)16(25-12(10)6-8)18-15(22)13-14(21(23)24)9(2)20(3)19-13/h8H,4-6H2,1-3H3,(H,18,22)
InChIKeyXOFUZPWNRGSEFK-UHFFFAOYSA-N
XLogP2.95
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 40612329
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
CID 996368
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2979185
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571029

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 4772966) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)nn1C.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is XOFUZPWNRGSEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-8-4-5-10-11(7-17)16(25-12(10)6-8)18-15(22)13-14(21(23)24)9(2)20(3)19-13/h8H,4-6H2,1-3H3,(H,18,22).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4772966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).