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

C25H23N3O5S3 — CID 43981161

IUPACethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C25H23N3O5S3/c1-3-33-25(30)28-13-12-17-20(14-28)35-24(21(17)23-26-18-6-4-5-7-19(18)34-23)27-22(29)15-8-10-16(11-9-15)36(2,31)32/h4-11H,3,12-14H2,1-2H3,(H,27,29)
InChIKeyXSBDQMWVZRZQTJ-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.20
Rot. Bonds5

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43981161) has the molecular formula C25H23N3O5S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43981161
Molecular FormulaC25H23N3O5S3
Molecular Weight541.68 g/mol
Exact Mass541.08
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C25H23N3O5S3/c1-3-33-25(30)28-13-12-17-20(14-28)35-24(21(17)23-26-18-6-4-5-7-19(18)34-23)27-22(29)15-8-10-16(11-9-15)36(2,31)32/h4-11H,3,12-14H2,1-2H3,(H,27,29)
InChIKeyXSBDQMWVZRZQTJ-UHFFFAOYSA-N
XLogP5.20
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3281197
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
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3657062
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43947160
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-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4055198
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
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
ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 44994765
ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16949188
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993897

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43981161) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XSBDQMWVZRZQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S3/c1-3-33-25(30)28-13-12-17-20(14-28)35-24(21(17)23-26-18-6-4-5-7-19(18)34-23)27-22(29)15-8-10-16(11-9-15)36(2,31)32/h4-11H,3,12-14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 541.68 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43981161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).