[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate

C29H24ClF2NO3S — CID 134261458

IUPAC[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H24ClF2NO3S/c1-16(23-14-21(31)10-12-24(23)32)36-29(34)33-25-15-27(30)37-28(25)20-9-11-22(26(13-20)35-2)19-7-5-18(6-8-19)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,33,34)/t16-/m1/s1
InChIKeySNOUZMXJFDSOEX-MRXNPFEDSA-N
MW540.03 g/mol
LogP9.21
Rot. Bonds7

About [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate

[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate (PubChem CID 134261458) has the molecular formula C29H24ClF2NO3S and a molecular weight of 540.03 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
PubChem CID134261458
Molecular FormulaC29H24ClF2NO3S
Molecular Weight540.03 g/mol
Exact Mass539.11
IUPAC Name[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H24ClF2NO3S/c1-16(23-14-21(31)10-12-24(23)32)36-29(34)33-25-15-27(30)37-28(25)20-9-11-22(26(13-20)35-2)19-7-5-18(6-8-19)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,33,34)/t16-/m1/s1
InChIKeySNOUZMXJFDSOEX-MRXNPFEDSA-N
XLogP9.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
1-(2-fluorophenyl)ethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261427
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261389
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485
1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480392
1-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683583
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate (CID 134261458) is [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2cc(F)ccc2F)ccc1-c1ccc(C2CC2)cc1.
What is the InChIKey of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The InChIKey is SNOUZMXJFDSOEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24ClF2NO3S/c1-16(23-14-21(31)10-12-24(23)32)36-29(34)33-25-15-27(30)37-28(25)20-9-11-22(26(13-20)35-2)19-7-5-18(6-8-19)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,33,34)/t16-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate has a molecular weight of 540.03 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 134261458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).