ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H30N6O4S2 — CID 4847636

About ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4847636) has the molecular formula C28H30N6O4S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4847636
• Molecular Formula: C28H30N6O4S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.18
• IUPAC Name: ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2nnnn2-c2ccc(OC)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H30N6O4S2/c1-4-38-27(36)24-22-14-15-33(16-19-8-6-5-7-9-19)17-23(22)40-26(24)29-25(35)18(2)39-28-30-31-32-34(28)20-10-12-21(37-3)13-11-20/h5-13,18H,4,14-17H2,1-3H3,(H,29,35)
• InChIKey: LUFAHTMWBASCQQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4847636) is ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnnn2-c2ccc(OC)cc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is LUFAHTMWBASCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S2/c1-4-38-27(36)24-22-14-15-33(16-19-8-6-5-7-9-19)17-23(22)40-26(24)29-25(35)18(2)39-28-30-31-32-34(28)20-10-12-21(37-3)13-11-20/h5-13,18H,4,14-17H2,1-3H3,(H,29,35).

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

ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4847636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).