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

C29H25ClFNO3S — CID 134261384

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(F)cc2)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H25ClFNO3S/c1-17(18-9-12-23(31)13-10-18)35-29(33)32-25-16-27(30)36-28(25)22-11-14-24(26(15-22)34-2)21-7-5-20(6-8-21)19-3-4-19/h5-17,19H,3-4H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyLHBADJIXUWPWLW-QGZVFWFLSA-N
MW522.04 g/mol
LogP9.07
Rot. Bonds7

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

[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate (PubChem CID 134261384) has the molecular formula C29H25ClFNO3S and a molecular weight of 522.04 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
PubChem CID134261384
Molecular FormulaC29H25ClFNO3S
Molecular Weight522.04 g/mol
Exact Mass521.12
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(F)cc2)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H25ClFNO3S/c1-17(18-9-12-23(31)13-10-18)35-29(33)32-25-16-27(30)36-28(25)22-11-14-24(26(15-22)34-2)21-7-5-20(6-8-21)19-3-4-19/h5-17,19H,3-4H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyLHBADJIXUWPWLW-QGZVFWFLSA-N
XLogP9.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261458
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261389
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
1-(2-fluorophenyl)ethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261427
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
CID 118480555
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175017219
[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175014806
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate (CID 134261384) is [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(F)cc2)ccc1-c1ccc(C2CC2)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
The InChIKey is LHBADJIXUWPWLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25ClFNO3S/c1-17(18-9-12-23(31)13-10-18)35-29(33)32-25-16-27(30)36-28(25)22-11-14-24(26(15-22)34-2)21-7-5-20(6-8-21)19-3-4-19/h5-17,19H,3-4H2,1-2H3,(H,32,33)/t17-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate?
[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate has a molecular weight of 522.04 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 134261384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).