methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate

C28H23ClF2N2O4S — CID 24754017

IUPACmethyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)c3c(F)cc(OC)cc3F)sc2Cl)cc1
InChIInChI=1S/C28H23ClF2N2O4S/c1-36-19-13-21(30)25(22(31)14-19)27(34)33-23(12-16-6-4-3-5-7-16)24-15-20(26(29)38-24)17-8-10-18(11-9-17)32-28(35)37-2/h3-11,13-15,23H,12H2,1-2H3,(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyJFVGHYQEPKYMME-QHCPKHFHSA-N
MW557.02 g/mol
LogP7.25
Rot. Bonds8

About methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate

methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate (PubChem CID 24754017) has the molecular formula C28H23ClF2N2O4S and a molecular weight of 557.02 g/mol. Its IUPAC name is methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate
PubChem CID24754017
Molecular FormulaC28H23ClF2N2O4S
Molecular Weight557.02 g/mol
Exact Mass556.10
IUPAC Namemethyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)c3c(F)cc(OC)cc3F)sc2Cl)cc1
InChIInChI=1S/C28H23ClF2N2O4S/c1-36-19-13-21(30)25(22(31)14-19)27(34)33-23(12-16-6-4-3-5-7-16)24-15-20(26(29)38-24)17-8-10-18(11-9-17)32-28(35)37-2/h3-11,13-15,23H,12H2,1-2H3,(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyJFVGHYQEPKYMME-QHCPKHFHSA-N
XLogP7.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate (CID 24754017) is methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)c3c(F)cc(OC)cc3F)sc2Cl)cc1.
What is the InChIKey of methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate?
The InChIKey is JFVGHYQEPKYMME-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23ClF2N2O4S/c1-36-19-13-21(30)25(22(31)14-19)27(34)33-23(12-16-6-4-3-5-7-16)24-15-20(26(29)38-24)17-8-10-18(11-9-17)32-28(35)37-2/h3-11,13-15,23H,12H2,1-2H3,(H,32,35)(H,33,34)/t23-/m0/s1.
What are the key properties of methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate?
methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate has a molecular weight of 557.02 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-chloro-5-[(1S)-1-[(2,6-difluoro-4-methoxybenzoyl)amino]-2-phenylethyl]thiophen-3-yl]phenyl]carbamate is sourced from PubChem (CID 24754017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).