methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C20H21ClFNO6S — CID 15906724

IUPACmethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFNO6S/c1-11(24)23(19(26)12-6-4-5-7-13(12)20(27)29-3)16-9-17(14(21)8-15(16)22)30-10-18(25)28-2/h8-9H,4-7,10H2,1-3H3
InChIKeyKBIJVWUUHOTPAA-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.67
Rot. Bonds6

About methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906724) has the molecular formula C20H21ClFNO6S and a molecular weight of 457.91 g/mol. Its IUPAC name is methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906724
Molecular FormulaC20H21ClFNO6S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Namemethyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)CSc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFNO6S/c1-11(24)23(19(26)12-6-4-5-7-13(12)20(27)29-3)16-9-17(14(21)8-15(16)22)30-10-18(25)28-2/h8-9H,4-7,10H2,1-3H3
InChIKeyKBIJVWUUHOTPAA-UHFFFAOYSA-N
XLogP3.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate 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

2-(5-carboxymethylthio-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
CID 13454494
Ethyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454495
Pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454496
Cyclopentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13454500
2-(4-Chloro-5-ethylsulfanyl-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 13563761
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanyl-N,N-dimethylbutanamide
CID 13645715
Cyclohexyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13921380
Prop-2-enyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
CID 13921384
N-(5-(4-Acetoxytetrahydrofuran-3-yloxycarbonylmethylthio)-4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydrophthalimide
CID 15789767
Propyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906725
Prop-2-ynyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906726
Methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 15906727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906724) is methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is COC(=O)CSc1cc(N(C(C)=O)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is KBIJVWUUHOTPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO6S/c1-11(24)23(19(26)12-6-4-5-7-13(12)20(27)29-3)16-9-17(14(21)8-15(16)22)30-10-18(25)28-2/h8-9H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).