[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate

C25H31ClN2O4S — CID 167073959

IUPAC[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(/C=C/SCc2ccc(Cl)cc2)cc1OC(=O)N(CC)CC
InChIInChI=1S/C25H31ClN2O4S/c1-5-27(6-2)24(29)31-22-14-11-19(17-23(22)32-25(30)28(7-3)8-4)15-16-33-18-20-9-12-21(26)13-10-20/h9-17H,5-8,18H2,1-4H3/b16-15+
InChIKeyLAWYDXHGFARXOS-FOCLMDBBSA-N
MW491.05 g/mol
LogP6.93
Rot. Bonds10

About [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate

[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate (PubChem CID 167073959) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate
PubChem CID167073959
Molecular FormulaC25H31ClN2O4S
Molecular Weight491.05 g/mol
Exact Mass490.17
IUPAC Name[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(/C=C/SCc2ccc(Cl)cc2)cc1OC(=O)N(CC)CC
InChIInChI=1S/C25H31ClN2O4S/c1-5-27(6-2)24(29)31-22-14-11-19(17-23(22)32-25(30)28(7-3)8-4)15-16-33-18-20-9-12-21(26)13-10-20/h9-17H,5-8,18H2,1-4H3/b16-15+
InChIKeyLAWYDXHGFARXOS-FOCLMDBBSA-N
XLogP6.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-fluoro-2-methylphenyl) N,N-diethylcarbamate;ethane
CID 156722778
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2884798
[2-[methyl-(4-methylphenyl)sulfanylcarbamoyl]oxy-4-[(E)-2-[[4-(4-methylphenyl)sulfanyloxyphenyl]methylsulfanyl]ethenyl]phenyl] 4-methylbenzenesulfonate
CID 167073893
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
(2,6-dichloro-3-pyridinyl) N,N-diethylcarbamate
CID 57052459
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate?
The IUPAC name of [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate (CID 167073959) is [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc(/C=C/SCc2ccc(Cl)cc2)cc1OC(=O)N(CC)CC.
What is the InChIKey of [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate?
The InChIKey is LAWYDXHGFARXOS-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c1-5-27(6-2)24(29)31-22-14-11-19(17-23(22)32-25(30)28(7-3)8-4)15-16-33-18-20-9-12-21(26)13-10-20/h9-17H,5-8,18H2,1-4H3/b16-15+.
What are the key properties of [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate?
[4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate has a molecular weight of 491.05 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]ethenyl]-2-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 167073959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).