N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C20H18N4OS — CID 7458839

IUPACN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C3/C[C@@H]4CC=C[C@H]34)cc12
InChIInChI=1S/C20H18N4OS/c1-12-16-11-18(19(25)22-21-17-10-13-6-5-9-15(13)17)26-20(16)24(23-12)14-7-3-2-4-8-14/h2-5,7-9,11,13,15H,6,10H2,1H3,(H,22,25)/b21-17-/t13-,15-/m0/s1
InChIKeyNHRLWHXYDAXSMV-HMBSCEQFSA-N
MW362.46 g/mol
LogP4.08
Rot. Bonds3

About N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 7458839) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID7458839
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C3/C[C@@H]4CC=C[C@H]34)cc12
InChIInChI=1S/C20H18N4OS/c1-12-16-11-18(19(25)22-21-17-10-13-6-5-9-15(13)17)26-20(16)24(23-12)14-7-3-2-4-8-14/h2-5,7-9,11,13,15H,6,10H2,1H3,(H,22,25)/b21-17-/t13-,15-/m0/s1
InChIKeyNHRLWHXYDAXSMV-HMBSCEQFSA-N
XLogP4.08
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6882686
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamic acid
CID 66819242
N'-[(1R)-6-bicyclo[3.2.0]hepta-3,5-dienyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 2369712
N-[(2-hydroxyphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1079705
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
3-methyl-N-[(E)-oxolan-3-ylmethylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 75413611
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6883523
3-methyl-1-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]thieno[3,2-d]pyrazole-5-carboxamide
CID 135614460
3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 46540625

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 7458839) is N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C3/C[C@@H]4CC=C[C@H]34)cc12.
What is the InChIKey of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NHRLWHXYDAXSMV-HMBSCEQFSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-12-16-11-18(19(25)22-21-17-10-13-6-5-9-15(13)17)26-20(16)24(23-12)14-7-3-2-4-8-14/h2-5,7-9,11,13,15H,6,10H2,1H3,(H,22,25)/b21-17-/t13-,15-/m0/s1.
What are the key properties of N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 7458839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).