[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate

C42H52FN5O7S — CID 136933713

IUPAC[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate
SMILESCC(C)(C)CN(Cc1csc(C(C)(C)C)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(F)c3)ccc2n1
InChIInChI=1S/C42H52FN5O7S/c1-39(2,3)24-48(22-25-19-33(56-23-25)40(4,5)6)34(49)32-17-13-26-20-28(15-18-30(26)44-32)53-35(50)27-14-16-31(29(43)21-27)45-36(46-37(51)54-41(7,8)9)47-38(52)55-42(10,11)12/h13-21,23H,22,24H2,1-12H3,(H2,45,46,47,51,52)
InChIKeyFHKGNRQFFOLBCO-UHFFFAOYSA-N
MW789.97 g/mol
LogP9.68
Rot. Bonds7

About [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate

[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate (PubChem CID 136933713) has the molecular formula C42H52FN5O7S and a molecular weight of 789.97 g/mol. Its IUPAC name is [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate
PubChem CID136933713
Molecular FormulaC42H52FN5O7S
Molecular Weight789.97 g/mol
Exact Mass789.36
IUPAC Name[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate
SMILESCC(C)(C)CN(Cc1csc(C(C)(C)C)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(F)c3)ccc2n1
InChIInChI=1S/C42H52FN5O7S/c1-39(2,3)24-48(22-25-19-33(56-23-25)40(4,5)6)34(49)32-17-13-26-20-28(15-18-30(26)44-32)53-35(50)27-14-16-31(29(43)21-27)45-36(46-37(51)54-41(7,8)9)47-38(52)55-42(10,11)12/h13-21,23H,22,24H2,1-12H3,(H2,45,46,47,51,52)
InChIKeyFHKGNRQFFOLBCO-UHFFFAOYSA-N
XLogP9.68
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.97
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate?
The IUPAC name of [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate (CID 136933713) is [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate.
What is the SMILES notation for [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate?
The canonical SMILES for [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate is CC(C)(C)CN(Cc1csc(C(C)(C)C)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(F)c3)ccc2n1.
What is the InChIKey of [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate?
The InChIKey is FHKGNRQFFOLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN5O7S/c1-39(2,3)24-48(22-25-19-33(56-23-25)40(4,5)6)34(49)32-17-13-26-20-28(15-18-30(26)44-32)53-35(50)27-14-16-31(29(43)21-27)45-36(46-37(51)54-41(7,8)9)47-38(52)55-42(10,11)12/h13-21,23H,22,24H2,1-12H3,(H2,45,46,47,51,52).
What are the key properties of [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate?
[2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate has a molecular weight of 789.97 g/mol, XLogP of 9.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate is sourced from PubChem (CID 136933713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).