methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C30H25N3O3S2 — CID 43993820

IUPACmethyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C30H25N3O3S2/c1-36-30(35)33-17-16-21-24(18-33)38-29(26(21)28-31-22-14-8-9-15-23(22)37-28)32-27(34)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,25H,16-18H2,1H3,(H,32,34)
InChIKeyQPTQCRKEHIIRHV-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.92
Rot. Bonds5

About methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993820) has the molecular formula C30H25N3O3S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993820
Molecular FormulaC30H25N3O3S2
Molecular Weight539.68 g/mol
Exact Mass539.13
IUPAC Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C30H25N3O3S2/c1-36-30(35)33-17-16-21-24(18-33)38-29(26(21)28-31-22-14-8-9-15-23(22)37-28)32-27(34)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,25H,16-18H2,1H3,(H,32,34)
InChIKeyQPTQCRKEHIIRHV-UHFFFAOYSA-N
XLogP6.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(1,3-benzothiazol-2-yl)-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993828
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993829
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993846
methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993904
methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993781
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993769
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993839
methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993880
ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4055198
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3643034
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993820) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QPTQCRKEHIIRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S2/c1-36-30(35)33-17-16-21-24(18-33)38-29(26(21)28-31-22-14-8-9-15-23(22)37-28)32-27(34)25(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,25H,16-18H2,1H3,(H,32,34).
What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).