N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

C27H34N4O3S — CID 160958062

About N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 160958062) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• PubChem CID: 160958062
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N(C)C)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C27H34N4O3S/c1-26(2)12-10-19(11-13-26)21-18-20(27(31(4)5)14-16-35(33,34)17-15-27)6-7-22(21)30-25(32)23-8-9-24(28-3)29-23/h6-7,9-10,18H,8,11-17H2,1-2,4-5H3,(H,30,32)
• InChIKey: SWQRHCULMWFEED-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The IUPAC name of N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 160958062) is N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N(C)C)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The InChIKey is SWQRHCULMWFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-26(2)12-10-19(11-13-26)21-18-20(27(31(4)5)14-16-35(33,34)17-15-27)6-7-22(21)30-25(32)23-8-9-24(28-3)29-23/h6-7,9-10,18H,8,11-17H2,1-2,4-5H3,(H,30,32).

What are the key properties of N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?

N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)-1,1-dioxothian-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 160958062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).