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

C24H23N3OS3 — CID 29043414

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(SC)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H23N3OS3/c1-3-27-13-12-17-20(14-27)31-24(26-22(28)15-8-10-16(29-2)11-9-15)21(17)23-25-18-6-4-5-7-19(18)30-23/h4-11H,3,12-14H2,1-2H3,(H,26,28)
InChIKeyMDARRRIMHXBDSP-UHFFFAOYSA-N
MW465.67 g/mol
LogP6.38
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide (PubChem CID 29043414) has the molecular formula C24H23N3OS3 and a molecular weight of 465.67 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]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide
PubChem CID29043414
Molecular FormulaC24H23N3OS3
Molecular Weight465.67 g/mol
Exact Mass465.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(SC)cc3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H23N3OS3/c1-3-27-13-12-17-20(14-27)31-24(26-22(28)15-8-10-16(29-2)11-9-15)21(17)23-25-18-6-4-5-7-19(18)30-23/h4-11H,3,12-14H2,1-2H3,(H,26,28)
InChIKeyMDARRRIMHXBDSP-UHFFFAOYSA-N
XLogP6.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(ethylsulfamoyl)benzamide
CID 71108870
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-(diethylsulfamoyl)benzamide;methanesulfonic acid
CID 18553422
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 4195989
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
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide
CID 4319272
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4107482
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4049083
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

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]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide (CID 29043414) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide.
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]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide is CCN1CCc2c(sc(NC(=O)c3ccc(SC)cc3)c2-c2nc3ccccc3s2)C1.
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]-4-methylsulfanylbenzamide?
The InChIKey is MDARRRIMHXBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS3/c1-3-27-13-12-17-20(14-27)31-24(26-22(28)15-8-10-16(29-2)11-9-15)21(17)23-25-18-6-4-5-7-19(18)30-23/h4-11H,3,12-14H2,1-2H3,(H,26,28).
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]-4-methylsulfanylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-methylsulfanylbenzamide has a molecular weight of 465.67 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylsulfanylbenzamide is sourced from PubChem (CID 29043414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).