6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C31H23Cl2N5OS — CID 167650291

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167650291) has the molecular formula C31H23Cl2N5OS and a molecular weight of 584.53 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167650291
• Molecular Formula: C31H23Cl2N5OS
• Molecular Weight: 584.53 g/mol
• Exact Mass: 583.10
• IUPAC Name: 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: C=C1CSc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1
• InChI: InChI=1S/C31H23Cl2N5OS/c1-16-6-18-3-2-17(9-28(18)40-15-16)20-7-25(34-13-20)31-24-12-23(24)27-8-19(10-30(39)38(27)31)22-11-21(32)4-5-26(22)37-14-29(33)35-36-37/h2-5,8-11,13-14,23-24,31H,1,6-7,12,15H2
• InChIKey: OIORHQGGKIEQLW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167650291) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is C=C1CSc2cc(C3=CN=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc2C1.

What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is OIORHQGGKIEQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N5OS/c1-16-6-18-3-2-17(9-28(18)40-15-16)20-7-25(34-13-20)31-24-12-23(24)27-8-19(10-30(39)38(27)31)22-11-21(32)4-5-26(22)37-14-29(33)35-36-37/h2-5,8-11,13-14,23-24,31H,1,6-7,12,15H2.

What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 584.53 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[4-(3-methylidene-4H-thiochromen-7-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167650291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).