ethyl 2-[[(2R)-2-[[4-benzyl-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

C30H33N5O5S2 — CID 98359006

About ethyl 2-[[(2R)-2-[[4-benzyl-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-benzyl-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 98359006) has the molecular formula C30H33N5O5S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-benzyl-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-benzyl-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: 98359006
• Molecular Formula: C30H33N5O5S2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.19
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-benzyl-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)n2Cc2ccccc2)sc2c1CCCCC2
• InChI: InChI=1S/C30H33N5O5S2/c1-3-39-29(38)25-21-13-8-5-9-15-23(21)42-28(25)32-26(36)19(2)41-30-34-33-24(17-31-27(37)22-14-10-16-40-22)35(30)18-20-11-6-4-7-12-20/h4,6-7,10-12,14,16,19H,3,5,8-9,13,15,17-18H2,1-2H3,(H,31,37)(H,32,36)/t19-/m1/s1
• InChIKey: MASDRXSCFLHPFF-LJQANCHMSA-N
• XLogP: 5.48
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-benzyl-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-benzyl-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 98359006) is ethyl 2-[[(2R)-2-[[4-benzyl-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-benzyl-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-benzyl-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)n2Cc2ccccc2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[(2R)-2-[[4-benzyl-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 MASDRXSCFLHPFF-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33N5O5S2/c1-3-39-29(38)25-21-13-8-5-9-15-23(21)42-28(25)32-26(36)19(2)41-30-34-33-24(17-31-27(37)22-14-10-16-40-22)35(30)18-20-11-6-4-7-12-20/h4,6-7,10-12,14,16,19H,3,5,8-9,13,15,17-18H2,1-2H3,(H,31,37)(H,32,36)/t19-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[4-benzyl-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-benzyl-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 607.76 g/mol, XLogP of 5.48, 11 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-benzyl-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 98359006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).