1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate

C29H23Cl2NO3S — CID 155017251

IUPAC1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C=O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C29H23Cl2NO3S/c1-18(23-4-2-3-5-24(23)30)35-28(34)32-25-16-26(31)36-27(25)21-8-6-19(7-9-21)20-10-12-22(13-11-20)29(17-33)14-15-29/h2-13,16-18H,14-15H2,1H3,(H,32,34)
InChIKeyKKOGARAJBHCJER-UHFFFAOYSA-N
MW536.48 g/mol
LogP8.93
Rot. Bonds7

About 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate (PubChem CID 155017251) has the molecular formula C29H23Cl2NO3S and a molecular weight of 536.48 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
PubChem CID155017251
Molecular FormulaC29H23Cl2NO3S
Molecular Weight536.48 g/mol
Exact Mass535.08
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C=O)CC3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C29H23Cl2NO3S/c1-18(23-4-2-3-5-24(23)30)35-28(34)32-25-16-26(31)36-27(25)21-8-6-19(7-9-21)20-10-12-22(13-11-20)29(17-33)14-15-29/h2-13,16-18H,14-15H2,1H3,(H,32,34)
InChIKeyKKOGARAJBHCJER-UHFFFAOYSA-N
XLogP8.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
[(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-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175766138
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683469
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76685046
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
CID 89447842

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate (CID 155017251) is 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate is CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C=O)CC3)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate?
The InChIKey is KKOGARAJBHCJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO3S/c1-18(23-4-2-3-5-24(23)30)35-28(34)32-25-16-26(31)36-27(25)21-8-6-19(7-9-21)20-10-12-22(13-11-20)29(17-33)14-15-29/h2-13,16-18H,14-15H2,1H3,(H,32,34).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate has a molecular weight of 536.48 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 155017251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).