N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane

C45H61FN6O5S2 — CID 143977777

About N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane

N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane (PubChem CID 143977777) has the molecular formula C45H61FN6O5S2 and a molecular weight of 849.15 g/mol. Its IUPAC name is N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane.

Molecular Properties

• Compound Name: N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane
• PubChem CID: 143977777
• Molecular Formula: C45H61FN6O5S2
• Molecular Weight: 849.15 g/mol
• Exact Mass: 848.41
• IUPAC Name: N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane
• SMILES: C=CC1C[C@]1(NC(=O)C1CCCN1C)C(=O)NSC1(C)CC1.CC(C)C.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.O=CCNc1cccc(F)c1
• InChI: InChI=1S/C17H18N2O2S.C16H25N3O2S.C8H8FNO.C4H10/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;1-4-11-10-16(11,14(21)18-22-15(2)7-8-15)17-13(20)12-6-5-9-19(12)3;9-7-2-1-3-8(6-7)10-4-5-11;1-4(2)3/h5-9H,1-4H3,(H,18,20);4,11-12H,1,5-10H2,2-3H3,(H,17,20)(H,18,21);1-3,5-6,10H,4H2;4H,1-3H3/t;11?,12?,16-;;/m.1../s1
• InChIKey: TXZCZIAKVBUIKO-WLUWWNNFSA-N
• XLogP: 8.65
• TPSA: 145.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.15
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane?

The IUPAC name of N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane (CID 143977777) is N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane.

What is the SMILES notation for N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane?

The canonical SMILES for N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane is C=CC1C[C@]1(NC(=O)C1CCCN1C)C(=O)NSC1(C)CC1.CC(C)C.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.O=CCNc1cccc(F)c1.

What is the InChIKey of N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane?

The InChIKey is TXZCZIAKVBUIKO-WLUWWNNFSA-N. The full InChI is InChI=1S/C17H18N2O2S.C16H25N3O2S.C8H8FNO.C4H10/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;1-4-11-10-16(11,14(21)18-22-15(2)7-8-15)17-13(20)12-6-5-9-19(12)3;9-7-2-1-3-8(6-7)10-4-5-11;1-4(2)3/h5-9H,1-4H3,(H,18,20);4,11-12H,1,5-10H2,2-3H3,(H,17,20)(H,18,21);1-3,5-6,10H,4H2;4H,1-3H3/t;11?,12?,16-;;/m.1../s1.

What are the key properties of N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane?

N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane has a molecular weight of 849.15 g/mol, XLogP of 8.65, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane is sourced from PubChem (CID 143977777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).