N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide

C28H27N3O4S — CID 6373355

About N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide

N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide (PubChem CID 6373355) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide
• PubChem CID: 6373355
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide
• SMILES: COc1ccc(/C=C2/CCCC3C2=NN(C(=S)NC(=O)c2ccco2)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-33-21-12-8-18(9-13-21)17-20-5-3-6-23-25(20)30-31(26(23)19-10-14-22(34-2)15-11-19)28(36)29-27(32)24-7-4-16-35-24/h4,7-17,23,26H,3,5-6H2,1-2H3,(H,29,32,36)/b20-17-
• InChIKey: MHXNVIHRGLBBIG-JZJYNLBNSA-N
• XLogP: 5.61
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide?

The IUPAC name of N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide (CID 6373355) is N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide.

What is the SMILES notation for N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide?

The canonical SMILES for N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide is COc1ccc(/C=C2/CCCC3C2=NN(C(=S)NC(=O)c2ccco2)C3c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide?

The InChIKey is MHXNVIHRGLBBIG-JZJYNLBNSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-33-21-12-8-18(9-13-21)17-20-5-3-6-23-25(20)30-31(26(23)19-10-14-22(34-2)15-11-19)28(36)29-27(32)24-7-4-16-35-24/h4,7-17,23,26H,3,5-6H2,1-2H3,(H,29,32,36)/b20-17-.

What are the key properties of N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide?

N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 6373355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).