N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide

C24H22N2OS3 — CID 43980960

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
InChIInChI=1S/C24H22N2OS3/c1-14-7-12-17-20(13-14)30-24(26-22(27)15-8-10-16(28-2)11-9-15)21(17)23-25-18-5-3-4-6-19(18)29-23/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,27)
InChIKeyCTHZUCUCWOJXPJ-UHFFFAOYSA-N
MW450.65 g/mol
LogP7.12
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide (PubChem CID 43980960) has the molecular formula C24H22N2OS3 and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
PubChem CID43980960
Molecular FormulaC24H22N2OS3
Molecular Weight450.65 g/mol
Exact Mass450.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
InChIInChI=1S/C24H22N2OS3/c1-14-7-12-17-20(13-14)30-24(26-22(27)15-8-10-16(28-2)11-9-15)21(17)23-25-18-5-3-4-6-19(18)29-23/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,27)
InChIKeyCTHZUCUCWOJXPJ-UHFFFAOYSA-N
XLogP7.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 3259528
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
CID 44989692
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
CID 121028621
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-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 121028669
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888477
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043204
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 43980620

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide (CID 43980960) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide?
The InChIKey is CTHZUCUCWOJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS3/c1-14-7-12-17-20(13-14)30-24(26-22(27)15-8-10-16(28-2)11-9-15)21(17)23-25-18-5-3-4-6-19(18)29-23/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide has a molecular weight of 450.65 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 43980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).