methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C30H31ClFNO7S — CID 68833611

IUPACmethyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H31ClFNO7S/c1-30(2,3)40-23(34)17-39-25-24(31)26(41-27(25)29(36)37-4)18-7-6-10-22(16-18)33(21-11-13-38-14-12-21)28(35)19-8-5-9-20(32)15-19/h5-10,15-16,21H,11-14,17H2,1-4H3
InChIKeyLXAMZDWSLZDIRZ-UHFFFAOYSA-N
MW604.10 g/mol
LogP6.54
Rot. Bonds8

About methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68833611) has the molecular formula C30H31ClFNO7S and a molecular weight of 604.10 g/mol. Its IUPAC name is methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68833611
Molecular FormulaC30H31ClFNO7S
Molecular Weight604.10 g/mol
Exact Mass603.15
IUPAC Namemethyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H31ClFNO7S/c1-30(2,3)40-23(34)17-39-25-24(31)26(41-27(25)29(36)37-4)18-7-6-10-22(16-18)33(21-11-13-38-14-12-21)28(35)19-8-5-9-20(32)15-19/h5-10,15-16,21H,11-14,17H2,1-4H3
InChIKeyLXAMZDWSLZDIRZ-UHFFFAOYSA-N
XLogP6.54
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.10
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68833611) is methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(N(C(=O)c3cccc(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is LXAMZDWSLZDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFNO7S/c1-30(2,3)40-23(34)17-39-25-24(31)26(41-27(25)29(36)37-4)18-7-6-10-22(16-18)33(21-11-13-38-14-12-21)28(35)19-8-5-9-20(32)15-19/h5-10,15-16,21H,11-14,17H2,1-4H3.
What are the key properties of methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 604.10 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[3-[(3-fluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68833611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).