(E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C30H36N6O4S2 — CID 124554235

About (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 124554235) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 124554235
• Molecular Formula: C30H36N6O4S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.22
• IUPAC Name: (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)cc1OC
• InChI: InChI=1S/C30H36N6O4S2/c1-30(2,3)19-9-10-20-21(15-31)28(42-24(20)14-19)33-27(38)17-41-29-35-34-25(36(29)4)16-32-26(37)12-8-18-7-11-22(39-5)23(13-18)40-6/h7-8,11-13,19H,9-10,14,16-17H2,1-6H3,(H,32,37)(H,33,38)/b12-8+/t19-/m1/s1
• InChIKey: ALLOSCNIEHLTOU-YRVHBARZSA-N
• XLogP: 4.98
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 124554235) is (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2C)cc1OC.

What is the InChIKey of (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is ALLOSCNIEHLTOU-YRVHBARZSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-30(2,3)19-9-10-20-21(15-31)28(42-24(20)14-19)33-27(38)17-41-29-35-34-25(36(29)4)16-32-26(37)12-8-18-7-11-22(39-5)23(13-18)40-6/h7-8,11-13,19H,9-10,14,16-17H2,1-6H3,(H,32,37)(H,33,38)/b12-8+/t19-/m1/s1.

What are the key properties of (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

(E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 608.79 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).