[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

C32H30FNO4S — CID 118602836

IUPAC[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccccc2C)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C32H30FNO4S/c1-19-7-5-6-8-25(19)20(2)38-31(36)34-27-18-29(33)39-30(27)23-11-14-26(28(17-23)37-4)22-9-12-24(13-10-22)32(15-16-32)21(3)35/h5-14,17-18,20H,15-16H2,1-4H3,(H,34,36)/t20-/m1/s1
InChIKeyCVLRADDKKYVPSQ-HXUWFJFHSA-N
MW543.66 g/mol
LogP8.47
Rot. Bonds8

About [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate

[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (PubChem CID 118602836) has the molecular formula C32H30FNO4S and a molecular weight of 543.66 g/mol. Its IUPAC name is [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
PubChem CID118602836
Molecular FormulaC32H30FNO4S
Molecular Weight543.66 g/mol
Exact Mass543.19
IUPAC Name[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccccc2C)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C32H30FNO4S/c1-19-7-5-6-8-25(19)20(2)38-31(36)34-27-18-29(33)39-30(27)23-11-14-26(28(17-23)37-4)22-9-12-24(13-10-22)32(15-16-32)21(3)35/h5-14,17-18,20H,15-16H2,1-4H3,(H,34,36)/t20-/m1/s1
InChIKeyCVLRADDKKYVPSQ-HXUWFJFHSA-N
XLogP8.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(2,5-difluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602838
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-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683474
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
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-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602853
[(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
[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602805
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261389
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-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate (CID 118602836) is [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccccc2C)ccc1-c1ccc(C2(C(C)=O)CC2)cc1.
What is the InChIKey of [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
The InChIKey is CVLRADDKKYVPSQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H30FNO4S/c1-19-7-5-6-8-25(19)20(2)38-31(36)34-27-18-29(33)39-30(27)23-11-14-26(28(17-23)37-4)22-9-12-24(13-10-22)32(15-16-32)21(3)35/h5-14,17-18,20H,15-16H2,1-4H3,(H,34,36)/t20-/m1/s1.
What are the key properties of [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate?
[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate has a molecular weight of 543.66 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate is sourced from PubChem (CID 118602836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).