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

C26H26N4O3S2 — CID 4078488

IUPACethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H26N4O3S2/c1-4-33-26(32)30-14-13-18-21(15-30)35-25(22(18)24-27-19-7-5-6-8-20(19)34-24)28-23(31)16-9-11-17(12-10-16)29(2)3/h5-12H,4,13-15H2,1-3H3,(H,28,31)
InChIKeyQJTNNUQLFGHRJK-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.86
Rot. Bonds5

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4078488) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4078488
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H26N4O3S2/c1-4-33-26(32)30-14-13-18-21(15-30)35-25(22(18)24-27-19-7-5-6-8-20(19)34-24)28-23(31)16-9-11-17(12-10-16)29(2)3/h5-12H,4,13-15H2,1-3H3,(H,28,31)
InChIKeyQJTNNUQLFGHRJK-UHFFFAOYSA-N
XLogP5.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
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-(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-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4055198
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
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-[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-[[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-[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-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993829
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide
CID 43950776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]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-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4078488) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]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-(dimethylamino)benzoyl]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-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QJTNNUQLFGHRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-4-33-26(32)30-14-13-18-21(15-30)35-25(22(18)24-27-19-7-5-6-8-20(19)34-24)28-23(31)16-9-11-17(12-10-16)29(2)3/h5-12H,4,13-15H2,1-3H3,(H,28,31).
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4078488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).