ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H31ClN6O4S2 — CID 4766785

About ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4766785) has the molecular formula C27H31ClN6O4S2 and a molecular weight of 603.17 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4766785
• Molecular Formula: C27H31ClN6O4S2
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.15
• IUPAC Name: ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c(Cl)c(C)nn3C)n2Cc2ccco2)sc2c1CCC(CC)C2
• InChI: InChI=1S/C27H31ClN6O4S2/c1-5-16-9-10-18-19(12-16)40-25(21(18)26(36)37-6-2)29-20(35)14-39-27-31-30-24(23-22(28)15(3)32-33(23)4)34(27)13-17-8-7-11-38-17/h7-8,11,16H,5-6,9-10,12-14H2,1-4H3,(H,29,35)
• InChIKey: DIYKXGHKUXIHKA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4766785) is ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c(Cl)c(C)nn3C)n2Cc2ccco2)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DIYKXGHKUXIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S2/c1-5-16-9-10-18-19(12-16)40-25(21(18)26(36)37-6-2)29-20(35)14-39-27-31-30-24(23-22(28)15(3)32-33(23)4)34(27)13-17-8-7-11-38-17/h7-8,11,16H,5-6,9-10,12-14H2,1-4H3,(H,29,35).

What are the key properties of ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 603.17 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4766785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).