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

C21H21ClN2OS2 — CID 4315120

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

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4315120) has the molecular formula C21H21ClN2OS2 and a molecular weight of 417.00 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4315120
• Molecular Formula: C21H21ClN2OS2
• Molecular Weight: 417.00 g/mol
• Exact Mass: 416.08
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC1CCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)csc2C1
• InChI: InChI=1S/C21H21ClN2OS2/c1-2-13-5-8-17-18(12-26-19(17)10-13)20(25)24-21-23-11-16(27-21)9-14-3-6-15(22)7-4-14/h3-4,6-7,11-13H,2,5,8-10H2,1H3,(H,23,24,25)
• InChIKey: MVRHRWNEFMWKOB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.00
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4315120) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC1CCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)csc2C1.

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

The InChIKey is MVRHRWNEFMWKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS2/c1-2-13-5-8-17-18(12-26-19(17)10-13)20(25)24-21-23-11-16(27-21)9-14-3-6-15(22)7-4-14/h3-4,6-7,11-13H,2,5,8-10H2,1H3,(H,23,24,25).

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

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.00 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).