ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C31H35N5O5S2 — CID 98229800

About ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 98229800) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 98229800
• Molecular Formula: C31H35N5O5S2
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.21
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cc(C)ccc2C)sc2c1CCCCC2
• InChI: InChI=1S/C31H35N5O5S2/c1-5-40-30(39)26-21-10-7-6-8-12-24(21)43-29(26)33-27(37)20(4)42-31-35-34-25(17-32-28(38)23-11-9-15-41-23)36(31)22-16-18(2)13-14-19(22)3/h9,11,13-16,20H,5-8,10,12,17H2,1-4H3,(H,32,38)(H,33,37)/t20-/m1/s1
• InChIKey: BZHCJVJELFKRJR-HXUWFJFHSA-N
• XLogP: 6.03
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 98229800) is ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cc(C)ccc2C)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is BZHCJVJELFKRJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-5-40-30(39)26-21-10-7-6-8-12-24(21)43-29(26)33-27(37)20(4)42-31-35-34-25(17-32-28(38)23-11-9-15-41-23)36(31)22-16-18(2)13-14-19(22)3/h9,11,13-16,20H,5-8,10,12,17H2,1-4H3,(H,32,38)(H,33,37)/t20-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 621.79 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 98229800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).