N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride

C25H26ClN3O3S2 — CID 71778307

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2-c2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C25H25N3O3S2.ClH/c1-4-28-12-11-16-21(14-28)33-25(22(16)24-26-17-7-5-6-8-20(17)32-24)27-23(29)15-9-10-18(30-2)19(13-15)31-3;/h5-10,13H,4,11-12,14H2,1-3H3,(H,27,29);1H
InChIKeyHGUBDXOHYIELTR-UHFFFAOYSA-N
MW516.09 g/mol
LogP6.09
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride (PubChem CID 71778307) has the molecular formula C25H26ClN3O3S2 and a molecular weight of 516.09 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride
PubChem CID71778307
Molecular FormulaC25H26ClN3O3S2
Molecular Weight516.09 g/mol
Exact Mass515.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2-c2nc3ccccc3s2)C1.Cl
InChIInChI=1S/C25H25N3O3S2.ClH/c1-4-28-12-11-16-21(14-28)33-25(22(16)24-26-17-7-5-6-8-20(17)32-24)27-23(29)15-9-10-18(30-2)19(13-15)31-3;/h5-10,13H,4,11-12,14H2,1-3H3,(H,27,29);1H
InChIKeyHGUBDXOHYIELTR-UHFFFAOYSA-N
XLogP6.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide
CID 5111555
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylbenzamide
CID 4595397
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide
CID 3421819
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide
CID 3386441
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide
CID 29043414
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4,5-trimethoxybenzamide
CID 5073316
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 16806408
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methoxybenzamide;N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]thiophene-2-carboxamide;ethane
CID 143820897
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043232
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(ethylsulfamoyl)benzamide
CID 71108870
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-naphthalen-2-yloxyacetamide;hydrochloride
CID 121023678
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 N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride (CID 71778307) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride is CCN1CCc2c(sc(NC(=O)c3ccc(OC)c(OC)c3)c2-c2nc3ccccc3s2)C1.Cl.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride?
The InChIKey is HGUBDXOHYIELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2.ClH/c1-4-28-12-11-16-21(14-28)33-25(22(16)24-26-17-7-5-6-8-20(17)32-24)27-23(29)15-9-10-18(30-2)19(13-15)31-3;/h5-10,13H,4,11-12,14H2,1-3H3,(H,27,29);1H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride?
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride has a molecular weight of 516.09 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 71778307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).