8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C45H38Cl2F2N8O7S2 — CID 138569486

About 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 138569486) has the molecular formula C45H38Cl2F2N8O7S2 and a molecular weight of 975.88 g/mol. Its IUPAC name is 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 138569486
• Molecular Formula: C45H38Cl2F2N8O7S2
• Molecular Weight: 975.88 g/mol
• Exact Mass: 974.16
• IUPAC Name: 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1c(C(N)=O)cc2c(Oc3ccc(NC(=S)NC4CCC(F)(F)CC4)c(Cl)c3)ccnc2c1COc1cc2nccc(Oc3ccc(N4CC(=O)N(C)C4=S)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C45H38Cl2F2N8O7S2/c1-56-38(58)20-57(44(56)66)34-6-4-24(16-31(34)47)63-35-9-13-52-33-19-37(27(41(50)59)17-25(33)35)62-21-29-39-26(18-28(42(51)60)40(29)61-2)36(10-14-53-39)64-23-3-5-32(30(46)15-23)55-43(65)54-22-7-11-45(48,49)12-8-22/h3-6,9-10,13-19,22H,7-8,11-12,20-21H2,1-2H3,(H2,50,59)(H2,51,60)(H2,54,55,65)
• InChIKey: BFKSMVAMKRMLOS-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 196.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.88
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 138569486) is 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1c(C(N)=O)cc2c(Oc3ccc(NC(=S)NC4CCC(F)(F)CC4)c(Cl)c3)ccnc2c1COc1cc2nccc(Oc3ccc(N4CC(=O)N(C)C4=S)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is BFKSMVAMKRMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38Cl2F2N8O7S2/c1-56-38(58)20-57(44(56)66)34-6-4-24(16-31(34)47)63-35-9-13-52-33-19-37(27(41(50)59)17-25(33)35)62-21-29-39-26(18-28(42(51)60)40(29)61-2)36(10-14-53-39)64-23-3-5-32(30(46)15-23)55-43(65)54-22-7-11-45(48,49)12-8-22/h3-6,9-10,13-19,22H,7-8,11-12,20-21H2,1-2H3,(H2,50,59)(H2,51,60)(H2,54,55,65).

What are the key properties of 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?

8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 975.88 g/mol, XLogP of 8.89, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[6-carbamoyl-4-[3-chloro-4-(3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)phenoxy]quinolin-7-yl]oxymethyl]-4-[3-chloro-4-[(4,4-difluorocyclohexyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 138569486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).