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

C31H27Cl2NO4S — CID 118602819

IUPAC[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(Cl)cc2)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C31H27Cl2NO4S/c1-18(20-6-11-24(32)12-7-20)38-30(36)34-26-17-28(33)39-29(26)22-8-13-25(27(16-22)37-3)21-4-9-23(10-5-21)31(14-15-31)19(2)35/h4-13,16-18H,14-15H2,1-3H3,(H,34,36)/t18-/m1/s1
InChIKeyJKBYBDQZXPROKU-GOSISDBHSA-N
MW580.53 g/mol
LogP9.33
Rot. Bonds8

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

[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate (PubChem CID 118602819) has the molecular formula C31H27Cl2NO4S and a molecular weight of 580.53 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
PubChem CID118602819
Molecular FormulaC31H27Cl2NO4S
Molecular Weight580.53 g/mol
Exact Mass579.10
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(Cl)cc2)ccc1-c1ccc(C2(C(C)=O)CC2)cc1
InChIInChI=1S/C31H27Cl2NO4S/c1-18(20-6-11-24(32)12-7-20)38-30(36)34-26-17-28(33)39-29(26)22-8-13-25(27(16-22)37-3)21-4-9-23(10-5-21)31(14-15-31)19(2)35/h4-13,16-18H,14-15H2,1-3H3,(H,34,36)/t18-/m1/s1
InChIKeyJKBYBDQZXPROKU-GOSISDBHSA-N
XLogP9.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-(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-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
[(1R)-1-(2-methylphenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602836
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
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602805
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-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
CID 118480555

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate (CID 118602819) is [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccc(Cl)cc2)ccc1-c1ccc(C2(C(C)=O)CC2)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate?
The InChIKey is JKBYBDQZXPROKU-GOSISDBHSA-N. The full InChI is InChI=1S/C31H27Cl2NO4S/c1-18(20-6-11-24(32)12-7-20)38-30(36)34-26-17-28(33)39-29(26)22-8-13-25(27(16-22)37-3)21-4-9-23(10-5-21)31(14-15-31)19(2)35/h4-13,16-18H,14-15H2,1-3H3,(H,34,36)/t18-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate?
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate has a molecular weight of 580.53 g/mol, XLogP of 9.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate is sourced from PubChem (CID 118602819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).