N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C29H34N6O2S2 — CID 126355765

About N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126355765) has the molecular formula C29H34N6O2S2 and a molecular weight of 562.77 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126355765
• Molecular Formula: C29H34N6O2S2
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1[C@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H34N6O2S2/c1-6-14-35-25(18(2)31-26(37)19-10-8-7-9-11-19)33-34-28(35)38-17-24(36)32-27-22(16-30)21-13-12-20(29(3,4)5)15-23(21)39-27/h6-11,18,20H,1,12-15,17H2,2-5H3,(H,31,37)(H,32,36)/t18-,20-/m0/s1
• InChIKey: SFIWDNZMOXPSDH-ICSRJNTNSA-N
• XLogP: 5.77
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126355765) is N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1[C@H](C)NC(=O)c1ccccc1.

What is the InChIKey of N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is SFIWDNZMOXPSDH-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H34N6O2S2/c1-6-14-35-25(18(2)31-26(37)19-10-8-7-9-11-19)33-34-28(35)38-17-24(36)32-27-22(16-30)21-13-12-20(29(3,4)5)15-23(21)39-27/h6-11,18,20H,1,12-15,17H2,2-5H3,(H,31,37)(H,32,36)/t18-,20-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 562.77 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126355765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).