ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C33H39N5O4S2 — CID 98419266

About ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 98419266) has the molecular formula C33H39N5O4S2 and a molecular weight of 633.84 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 98419266
• Molecular Formula: C33H39N5O4S2
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.24
• IUPAC Name: ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C33H39N5O4S2/c1-5-7-18-38-29(24-13-15-25(41-4)16-14-24)35-36-33(38)43-22(3)30(39)34-31-28(32(40)42-6-2)26-17-19-37(21-27(26)44-31)20-23-11-9-8-10-12-23/h8-16,22H,5-7,17-21H2,1-4H3,(H,34,39)/t22-/m0/s1
• InChIKey: LGIKCHDUDODYSK-QFIPXVFZSA-N
• XLogP: 6.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 98419266) is ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)nnc1-c1ccc(OC)cc1.

What is the InChIKey of ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is LGIKCHDUDODYSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39N5O4S2/c1-5-7-18-38-29(24-13-15-25(41-4)16-14-24)35-36-33(38)43-22(3)30(39)34-31-28(32(40)42-6-2)26-17-19-37(21-27(26)44-31)20-23-11-9-8-10-12-23/h8-16,22H,5-7,17-21H2,1-4H3,(H,34,39)/t22-/m0/s1.

What are the key properties of ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 633.84 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 98419266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).