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

C30H33N5O4S3 — CID 98229769

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

ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98229769) has the molecular formula C30H33N5O4S3 and a molecular weight of 623.83 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98229769
• Molecular Formula: C30H33N5O4S3
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.17
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3cccs3)n2-c2cc(C)ccc2C)sc2c1CCCC2
• InChI: InChI=1S/C30H33N5O4S3/c1-5-39-29(38)25-20-9-6-7-10-22(20)42-28(25)32-26(36)19(4)41-30-34-33-24(16-31-27(37)23-11-8-14-40-23)35(30)21-15-17(2)12-13-18(21)3/h8,11-15,19H,5-7,9-10,16H2,1-4H3,(H,31,37)(H,32,36)/t19-/m1/s1
• InChIKey: NQNJCSYJEJMRSD-LJQANCHMSA-N
• XLogP: 6.11
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	6.11
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-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98229769) is ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3cccs3)n2-c2cc(C)ccc2C)sc2c1CCCC2.

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

The InChIKey is NQNJCSYJEJMRSD-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33N5O4S3/c1-5-39-29(38)25-20-9-6-7-10-22(20)42-28(25)32-26(36)19(4)41-30-34-33-24(16-31-27(37)23-11-8-14-40-23)35(30)21-15-17(2)12-13-18(21)3/h8,11-15,19H,5-7,9-10,16H2,1-4H3,(H,31,37)(H,32,36)/t19-/m1/s1.

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

ethyl 2-[[(2R)-2-[[4-(2,5-dimethylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 623.83 g/mol, XLogP of 6.11, 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-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98229769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).