(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

C26H20ClFN4OS — CID 135303635

About (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (PubChem CID 135303635) has the molecular formula C26H20ClFN4OS and a molecular weight of 490.99 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
• PubChem CID: 135303635
• Molecular Formula: C26H20ClFN4OS
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.10
• IUPAC Name: (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
• SMILES: NC1=N[C@@]2(Cc3ccc(/C=C(\F)c4ccc(Cl)cn4)cc32)[C@@H]2C[C@]2(C(=O)Nc2ccccc2)S1
• InChI: InChI=1S/C26H20ClFN4OS/c27-17-8-9-21(30-14-17)20(28)11-15-6-7-16-12-25(19(16)10-15)22-13-26(22,34-24(29)32-25)23(33)31-18-4-2-1-3-5-18/h1-11,14,22H,12-13H2,(H2,29,32)(H,31,33)/b20-11-/t22-,25+,26-/m0/s1
• InChIKey: IQPILZBLLZJDJX-RTQJJNGSSA-N
• XLogP: 5.41
• TPSA: 80.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?

The IUPAC name of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (CID 135303635) is (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.

What is the SMILES notation for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?

The canonical SMILES for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is NC1=N[C@@]2(Cc3ccc(/C=C(\F)c4ccc(Cl)cn4)cc32)[C@@H]2C[C@]2(C(=O)Nc2ccccc2)S1.

What is the InChIKey of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?

The InChIKey is IQPILZBLLZJDJX-RTQJJNGSSA-N. The full InChI is InChI=1S/C26H20ClFN4OS/c27-17-8-9-21(30-14-17)20(28)11-15-6-7-16-12-25(19(16)10-15)22-13-26(22,34-24(29)32-25)23(33)31-18-4-2-1-3-5-18/h1-11,14,22H,12-13H2,(H2,29,32)(H,31,33)/b20-11-/t22-,25+,26-/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?

(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is sourced from PubChem (CID 135303635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).