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

C24H21N3O3S2 — CID 43993829

IUPACmethyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H21N3O3S2/c1-14-7-3-4-8-15(14)21(28)26-23-20(22-25-17-9-5-6-10-18(17)31-22)16-11-12-27(24(29)30-2)13-19(16)32-23/h3-10H,11-13H2,1-2H3,(H,26,28)
InChIKeySJVWKXIQLSZKJM-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.71
Rot. Bonds3

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993829) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993829
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Namemethyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H21N3O3S2/c1-14-7-3-4-8-15(14)21(28)26-23-20(22-25-17-9-5-6-10-18(17)31-22)16-11-12-27(24(29)30-2)13-19(16)32-23/h3-10H,11-13H2,1-2H3,(H,26,28)
InChIKeySJVWKXIQLSZKJM-UHFFFAOYSA-N
XLogP5.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993828
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2,2-diphenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993820
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-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
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
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3643034
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4078488

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)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-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993829) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccccc3C)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is SJVWKXIQLSZKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-14-7-3-4-8-15(14)21(28)26-23-20(22-25-17-9-5-6-10-18(17)31-22)16-11-12-27(24(29)30-2)13-19(16)32-23/h3-10H,11-13H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.71, 3 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-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).