(E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C23H24Br2N2O2S — CID 124542393

About (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

(E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 124542393) has the molecular formula C23H24Br2N2O2S and a molecular weight of 552.33 g/mol. Its IUPAC name is (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 124542393
• Molecular Formula: C23H24Br2N2O2S
• Molecular Weight: 552.33 g/mol
• Exact Mass: 549.99
• IUPAC Name: (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C23H24Br2N2O2S/c1-23(2,3)14-6-7-16-17(12-26)22(30-19(16)10-14)27-20(28)8-5-13-9-15(24)11-18(25)21(13)29-4/h5,8-9,11,14H,6-7,10H2,1-4H3,(H,27,28)/b8-5+/t14-/m0/s1
• InChIKey: QSFWIDLXLOXJDS-GPAKFWEMSA-N
• XLogP: 6.96
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.33
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 124542393) is (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2.

What is the InChIKey of (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

The InChIKey is QSFWIDLXLOXJDS-GPAKFWEMSA-N. The full InChI is InChI=1S/C23H24Br2N2O2S/c1-23(2,3)14-6-7-16-17(12-26)22(30-19(16)10-14)27-20(28)8-5-13-9-15(24)11-18(25)21(13)29-4/h5,8-9,11,14H,6-7,10H2,1-4H3,(H,27,28)/b8-5+/t14-/m0/s1.

What are the key properties of (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?

(E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 552.33 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124542393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).