ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H30N4O3S3 — CID 2511185

About ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2511185) has the molecular formula C25H30N4O3S3 and a molecular weight of 530.74 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2511185
• Molecular Formula: C25H30N4O3S3
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.15
• IUPAC Name: ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C25H30N4O3S3/c1-5-32-23(31)21-18-11-6-15(4)12-19(18)34-22(21)27-20(30)13-33-25-29-28-24(35-25)26-17-9-7-16(8-10-17)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,26,28)(H,27,30)/t15-/m1/s1
• InChIKey: LBGDEODSQRQTOB-OAHLLOKOSA-N
• XLogP: 6.50
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2511185) is ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(Nc3ccc(C(C)C)cc3)s2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LBGDEODSQRQTOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30N4O3S3/c1-5-32-23(31)21-18-11-6-15(4)12-19(18)34-22(21)27-20(30)13-33-25-29-28-24(35-25)26-17-9-7-16(8-10-17)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,26,28)(H,27,30)/t15-/m1/s1.

What are the key properties of ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 530.74 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-methyl-2-[[2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2511185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).