1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

C29H26FNO3S — CID 134261389

IUPAC1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2ccccc2)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H26FNO3S/c1-18(19-6-4-3-5-7-19)34-29(32)31-25-17-27(30)35-28(25)23-14-15-24(26(16-23)33-2)22-12-10-21(11-13-22)20-8-9-20/h3-7,10-18,20H,8-9H2,1-2H3,(H,31,32)
InChIKeyLKBUJIYETDPKJG-UHFFFAOYSA-N
MW487.60 g/mol
LogP8.42
Rot. Bonds7

About 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (PubChem CID 134261389) has the molecular formula C29H26FNO3S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
PubChem CID134261389
Molecular FormulaC29H26FNO3S
Molecular Weight487.60 g/mol
Exact Mass487.16
IUPAC Name1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2ccccc2)ccc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H26FNO3S/c1-18(19-6-4-3-5-7-19)34-29(32)31-25-17-27(30)35-28(25)23-14-15-24(26(16-23)33-2)22-12-10-21(11-13-22)20-8-9-20/h3-7,10-18,20H,8-9H2,1-2H3,(H,31,32)
InChIKeyLKBUJIYETDPKJG-UHFFFAOYSA-N
XLogP8.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)ethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261427
[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261458
1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683474
[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602836
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
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (CID 134261389) is 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is COc1cc(-c2sc(F)cc2NC(=O)OC(C)c2ccccc2)ccc1-c1ccc(C2CC2)cc1.
What is the InChIKey of 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The InChIKey is LKBUJIYETDPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3S/c1-18(19-6-4-3-5-7-19)34-29(32)31-25-17-27(30)35-28(25)23-14-15-24(26(16-23)33-2)22-12-10-21(11-13-22)20-8-9-20/h3-7,10-18,20H,8-9H2,1-2H3,(H,31,32).
What are the key properties of 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is sourced from PubChem (CID 134261389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).