ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H23N3O3S2 — CID 4055198

About ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4055198) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4055198
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OCC)C2
• InChI: InChI=1S/C21H23N3O3S2/c1-3-7-17(25)23-20-18(19-22-14-8-5-6-9-15(14)28-19)13-10-11-24(12-16(13)29-20)21(26)27-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,23,25)
• InChIKey: FYZKEHNLQCXBDY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4055198) is ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OCC)C2.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is FYZKEHNLQCXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-7-17(25)23-20-18(19-22-14-8-5-6-9-15(14)28-19)13-10-11-24(12-16(13)29-20)21(26)27-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,23,25).

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-(butanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4055198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).