5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H18N2OS3 — CID 4040467

IUPAC5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc4c(s3)CCC(C)C4)cc2s1
InChIInChI=1S/C18H18N2OS3/c1-10-3-6-14-11(7-10)8-16(23-14)17(21)19-12-4-5-13-15(9-12)24-18(20-13)22-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyQJYWMNNVUNXITM-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.46
Rot. Bonds3

About 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4040467) has the molecular formula C18H18N2OS3 and a molecular weight of 374.56 g/mol. Its IUPAC name is 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4040467
Molecular FormulaC18H18N2OS3
Molecular Weight374.56 g/mol
Exact Mass374.06
IUPAC Name5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc4c(s3)CCC(C)C4)cc2s1
InChIInChI=1S/C18H18N2OS3/c1-10-3-6-14-11(7-10)8-16(23-14)17(21)19-12-4-5-13-15(9-12)24-18(20-13)22-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyQJYWMNNVUNXITM-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4040467) is 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CSc1nc2ccc(NC(=O)c3cc4c(s3)CCC(C)C4)cc2s1.
What is the InChIKey of 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QJYWMNNVUNXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS3/c1-10-3-6-14-11(7-10)8-16(23-14)17(21)19-12-4-5-13-15(9-12)24-18(20-13)22-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,21).
What are the key properties of 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 374.56 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4040467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).