2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide

C24H31N3O4S2 — CID 44580508

IUPAC2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide
SMILESCOc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC
InChIInChI=1S/C24H31N3O4S2/c1-29-17-11-14(12-18(30-2)22(17)31-3)21(28)20-16-9-10-27(13-19(16)33-23(20)25)24(32)26-15-7-5-4-6-8-15/h11-12,15H,4-10,13,25H2,1-3H3,(H,26,32)
InChIKeyGLVUUJONLZKJIR-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.15
Rot. Bonds6

About 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide

2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide (PubChem CID 44580508) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide.

Molecular Properties

Compound Name2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide
PubChem CID44580508
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide
SMILESCOc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC
InChIInChI=1S/C24H31N3O4S2/c1-29-17-11-14(12-18(30-2)22(17)31-3)21(28)20-16-9-10-27(13-19(16)33-23(20)25)24(32)26-15-7-5-4-6-8-15/h11-12,15H,4-10,13,25H2,1-3H3,(H,26,32)
InChIKeyGLVUUJONLZKJIR-UHFFFAOYSA-N
XLogP4.15
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide?
The IUPAC name of 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide (CID 44580508) is 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide.
What is the SMILES notation for 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide?
The canonical SMILES for 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide is COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC2CCCCC2)C3)cc(OC)c1OC.
What is the InChIKey of 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide?
The InChIKey is GLVUUJONLZKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-29-17-11-14(12-18(30-2)22(17)31-3)21(28)20-16-9-10-27(13-19(16)33-23(20)25)24(32)26-15-7-5-4-6-8-15/h11-12,15H,4-10,13,25H2,1-3H3,(H,26,32).
What are the key properties of 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide?
2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide has a molecular weight of 489.66 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioamide is sourced from PubChem (CID 44580508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).