(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide

C27H21N7O4S2 — CID 21381344

About (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide

(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide (PubChem CID 21381344) has the molecular formula C27H21N7O4S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide
• PubChem CID: 21381344
• Molecular Formula: C27H21N7O4S2
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.11
• IUPAC Name: (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide
• SMILES: CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=C(/C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1
• InChI: InChI=1S/C27H21N7O4S2/c1-2-33-24(21-7-5-11-38-21)31-32-27(33)40-22-10-9-18(34(36)37)13-16(22)12-17(14-28)25(35)30-26-20(15-29)19-6-3-4-8-23(19)39-26/h5,7,9-13H,2-4,6,8H2,1H3,(H,30,35)/b17-12-
• InChIKey: UOYVFQCGNMGAAM-ATVHPVEESA-N
• XLogP: 5.98
• TPSA: 163.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide (CID 21381344) is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide is CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=C(/C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1.

What is the InChIKey of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide?

The InChIKey is UOYVFQCGNMGAAM-ATVHPVEESA-N. The full InChI is InChI=1S/C27H21N7O4S2/c1-2-33-24(21-7-5-11-38-21)31-32-27(33)40-22-10-9-18(34(36)37)13-16(22)12-17(14-28)25(35)30-26-20(15-29)19-6-3-4-8-23(19)39-26/h5,7,9-13H,2-4,6,8H2,1H3,(H,30,35)/b17-12-.

What are the key properties of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide?

(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide has a molecular weight of 571.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 21381344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).