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

C27H27ClN2O2S — CID 51618608

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

(E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 51618608) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]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-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 51618608
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1Cl
• InChI: InChI=1S/C27H27ClN2O2S/c1-16-5-6-17(13-22(16)28)23-11-8-19(32-23)9-12-25(31)30-26-21(15-29)20-10-7-18(27(2,3)4)14-24(20)33-26/h5-6,8-9,11-13,18H,7,10,14H2,1-4H3,(H,30,31)/b12-9+/t18-/m0/s1
• InChIKey: ZXHMTRUFMRELIX-PEKVBPLLSA-N
• XLogP: 7.64
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	7.64
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-[5-(3-chloro-4-methylphenyl)furan-2-yl]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-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 51618608) is (E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]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-[5-(3-chloro-4-methylphenyl)furan-2-yl]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-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1Cl.

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

The InChIKey is ZXHMTRUFMRELIX-PEKVBPLLSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-16-5-6-17(13-22(16)28)23-11-8-19(32-23)9-12-25(31)30-26-21(15-29)20-10-7-18(27(2,3)4)14-24(20)33-26/h5-6,8-9,11-13,18H,7,10,14H2,1-4H3,(H,30,31)/b12-9+/t18-/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-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

(E)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 479.05 g/mol, XLogP of 7.64, 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-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 51618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).