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

C30H30ClF2NO7S — CID 68832751

IUPACmethyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)c3ccc(F)c(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF2NO7S/c1-30(2,3)41-23(35)16-40-25-24(31)26(42-27(25)29(37)38-4)17-6-5-7-20(14-17)34(19-10-12-39-13-11-19)28(36)18-8-9-21(32)22(33)15-18/h5-9,14-15,19H,10-13,16H2,1-4H3
InChIKeyXFCWDQYVQAHDPH-UHFFFAOYSA-N
MW622.09 g/mol
LogP6.68
Rot. Bonds8

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

methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68832751) has the molecular formula C30H30ClF2NO7S and a molecular weight of 622.09 g/mol. Its IUPAC name is methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(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-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68832751
Molecular FormulaC30H30ClF2NO7S
Molecular Weight622.09 g/mol
Exact Mass621.14
IUPAC Namemethyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)c3ccc(F)c(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C30H30ClF2NO7S/c1-30(2,3)41-23(35)16-40-25-24(31)26(42-27(25)29(37)38-4)17-6-5-7-20(14-17)34(19-10-12-39-13-11-19)28(36)18-8-9-21(32)22(33)15-18/h5-9,14-15,19H,10-13,16H2,1-4H3
InChIKeyXFCWDQYVQAHDPH-UHFFFAOYSA-N
XLogP6.68
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.09
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(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-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68832751) is methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(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-[(3,4-difluorobenzoyl)-(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-[(3,4-difluorobenzoyl)-(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)c3ccc(F)c(F)c3)C3CCOCC3)c2)c(Cl)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is XFCWDQYVQAHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2NO7S/c1-30(2,3)41-23(35)16-40-25-24(31)26(42-27(25)29(37)38-4)17-6-5-7-20(14-17)34(19-10-12-39-13-11-19)28(36)18-8-9-21(32)22(33)15-18/h5-9,14-15,19H,10-13,16H2,1-4H3.
What are the key properties of methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-chloro-5-[3-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 622.09 g/mol, XLogP of 6.68, 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-[(3,4-difluorobenzoyl)-(oxan-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68832751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).