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

C21H18ClN3OS3 — CID 4319272

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 4319272) has the molecular formula C21H18ClN3OS3 and a molecular weight of 460.05 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]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 4319272
• Molecular Formula: C21H18ClN3OS3
• Molecular Weight: 460.05 g/mol
• Exact Mass: 459.03
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H18ClN3OS3/c1-2-25-10-9-12-16(11-25)29-21(24-19(26)15-7-8-17(22)27-15)18(12)20-23-13-5-3-4-6-14(13)28-20/h3-8H,2,9-11H2,1H3,(H,24,26)
• InChIKey: KCEDLXVTHKAXGH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.05
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-chlorothiophene-2-carboxamide?

The IUPAC name of 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) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide.

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]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide is CCN1CCc2c(sc(NC(=O)c3ccc(Cl)s3)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]-5-chlorothiophene-2-carboxamide?

The InChIKey is KCEDLXVTHKAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS3/c1-2-25-10-9-12-16(11-25)29-21(24-19(26)15-7-8-17(22)27-15)18(12)20-23-13-5-3-4-6-14(13)28-20/h3-8H,2,9-11H2,1H3,(H,24,26).

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]-5-chlorothiophene-2-carboxamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 460.05 g/mol, XLogP of 6.37, 4 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]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 4319272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).