methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate

C23H23F2N3O4S — CID 58256460

IUPACmethyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)cc1
InChIInChI=1S/C23H23F2N3O4S/c1-23(2,31)13-8-16(24)19(17(25)9-13)18-10-15(20(26)29)21(33-18)28-14-6-4-12(5-7-14)11-27-22(30)32-3/h4-10,28,31H,11H2,1-3H3,(H2,26,29)(H,27,30)
InChIKeyPJKPHCKCKIZFBN-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.62
Rot. Bonds7

About methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate

methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 58256460) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate
PubChem CID58256460
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)cc1
InChIInChI=1S/C23H23F2N3O4S/c1-23(2,31)13-8-16(24)19(17(25)9-13)18-10-15(20(26)29)21(33-18)28-14-6-4-12(5-7-14)11-27-22(30)32-3/h4-10,28,31H,11H2,1-3H3,(H2,26,29)(H,27,30)
InChIKeyPJKPHCKCKIZFBN-UHFFFAOYSA-N
XLogP4.62
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate (CID 58256460) is methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate is COC(=O)NCc1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)cc1.
What is the InChIKey of methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is PJKPHCKCKIZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-23(2,31)13-8-16(24)19(17(25)9-13)18-10-15(20(26)29)21(33-18)28-14-6-4-12(5-7-14)11-27-22(30)32-3/h4-10,28,31H,11H2,1-3H3,(H2,26,29)(H,27,30).
What are the key properties of methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate?
methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 58256460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).