N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C18H16N4OS — CID 5402667

IUPACN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C18H16N4OS/c1-11-8-9-24-15(11)10-19-22-18(23)17-14-7-6-12-4-2-3-5-13(12)16(14)20-21-17/h2-5,8-10H,6-7H2,1H3,(H,20,21)(H,22,23)/b19-10-
InChIKeyMGSPXGHTNUDLKH-GRSHGNNSSA-N
MW336.42 g/mol
LogP3.31
Rot. Bonds3

About N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 5402667) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID5402667
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C18H16N4OS/c1-11-8-9-24-15(11)10-19-22-18(23)17-14-7-6-12-4-2-3-5-13(12)16(14)20-21-17/h2-5,8-10H,6-7H2,1H3,(H,20,21)(H,22,23)/b19-10-
InChIKeyMGSPXGHTNUDLKH-GRSHGNNSSA-N
XLogP3.31
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 696865
N-[(2-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 761334
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 1185033
N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6900050
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4129367
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862138
N-[[4-(diethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4522877
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5450346
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862145
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 90486461
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 44721881

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 5402667) is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is Cc1ccsc1/C=N\NC(=O)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is MGSPXGHTNUDLKH-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-8-9-24-15(11)10-19-22-18(23)17-14-7-6-12-4-2-3-5-13(12)16(14)20-21-17/h2-5,8-10H,6-7H2,1H3,(H,20,21)(H,22,23)/b19-10-.
What are the key properties of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 5402667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).