(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H19ClN2OS2 — CID 25398583

About (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25398583) has the molecular formula C20H19ClN2OS2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 25398583
• Molecular Formula: C20H19ClN2OS2
• Molecular Weight: 402.97 g/mol
• Exact Mass: 402.06
• IUPAC Name: (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: C[C@@H]1CCc2sc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)cc2C1
• InChI: InChI=1S/C20H19ClN2OS2/c1-12-2-7-17-14(8-12)10-18(26-17)19(24)23-20-22-11-16(25-20)9-13-3-5-15(21)6-4-13/h3-6,10-12H,2,7-9H2,1H3,(H,22,23,24)/t12-/m1/s1
• InChIKey: QXAHNNCUJMNKJJ-GFCCVEGCSA-N
• XLogP: 5.83
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.97
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25398583) is (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2sc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)cc2C1.

What is the InChIKey of (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is QXAHNNCUJMNKJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19ClN2OS2/c1-12-2-7-17-14(8-12)10-18(26-17)19(24)23-20-22-11-16(25-20)9-13-3-5-15(21)6-4-13/h3-6,10-12H,2,7-9H2,1H3,(H,22,23,24)/t12-/m1/s1.

What are the key properties of (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 402.97 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25398583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).