butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C24H29ClFNO6S — CID 15906742

IUPACbutyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H29ClFNO6S/c1-5-6-11-33-24(31)17-10-8-7-9-16(17)22(29)27(15(3)28)20-13-21(18(25)12-19(20)26)34-14(2)23(30)32-4/h12-14H,5-11H2,1-4H3
InChIKeyBJBFUAITIZYEQN-UHFFFAOYSA-N
MW514.02 g/mol
LogP5.23
Rot. Bonds9

About butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 15906742) has the molecular formula C24H29ClFNO6S and a molecular weight of 514.02 g/mol. Its IUPAC name is butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID15906742
Molecular FormulaC24H29ClFNO6S
Molecular Weight514.02 g/mol
Exact Mass513.14
IUPAC Namebutyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H29ClFNO6S/c1-5-6-11-33-24(31)17-10-8-7-9-16(17)22(29)27(15(3)28)20-13-21(18(25)12-19(20)26)34-14(2)23(30)32-4/h12-14H,5-11H2,1-4H3
InChIKeyBJBFUAITIZYEQN-UHFFFAOYSA-N
XLogP5.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate with MolForge

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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
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
Methyl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 15906724
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 butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 15906742) is butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is CCCCOC(=O)C1=C(C(=O)N(C(C)=O)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is BJBFUAITIZYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFNO6S/c1-5-6-11-33-24(31)17-10-8-7-9-16(17)22(29)27(15(3)28)20-13-21(18(25)12-19(20)26)34-14(2)23(30)32-4/h12-14H,5-11H2,1-4H3.
What are the key properties of butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[acetyl-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15906742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).