diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C32H35N5O8S2 — CID 99657485

About diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657485) has the molecular formula C32H35N5O8S2 and a molecular weight of 681.79 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99657485
• Molecular Formula: C32H35N5O8S2
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.19
• IUPAC Name: diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccccc2OC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H35N5O8S2/c1-7-44-30(40)25-18(3)26(31(41)45-8-2)47-29(25)34-27(38)19(4)46-32-36-35-24(37(32)21-14-10-12-16-23(21)43-6)17-33-28(39)20-13-9-11-15-22(20)42-5/h9-16,19H,7-8,17H2,1-6H3,(H,33,39)(H,34,38)/t19-/m0/s1
• InChIKey: PHHUKGROZCIUQD-IBGZPJMESA-N
• XLogP: 5.06
• TPSA: 159.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657485) is diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccccc2OC)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is PHHUKGROZCIUQD-IBGZPJMESA-N. The full InChI is InChI=1S/C32H35N5O8S2/c1-7-44-30(40)25-18(3)26(31(41)45-8-2)47-29(25)34-27(38)19(4)46-32-36-35-24(37(32)21-14-10-12-16-23(21)43-6)17-33-28(39)20-13-9-11-15-22(20)42-5/h9-16,19H,7-8,17H2,1-6H3,(H,33,39)(H,34,38)/t19-/m0/s1.

What are the key properties of diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 681.79 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).