propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

C20H23ClFNO6S — CID 70164260

IUPACpropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c1Cl
InChIInChI=1S/C20H23ClFNO6S/c1-10(2)29-20(27)13-8-6-5-7-12(13)19(26)23(11(3)24)17-16(21)14(30-18(17)22)9-15(25)28-4/h10H,5-9H2,1-4H3
InChIKeyPNGCHPRJIYCVSD-UHFFFAOYSA-N
MW459.92 g/mol
LogP3.96
Rot. Bonds6

About propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate

propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 70164260) has the molecular formula C20H23ClFNO6S and a molecular weight of 459.92 g/mol. Its IUPAC name is propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID70164260
Molecular FormulaC20H23ClFNO6S
Molecular Weight459.92 g/mol
Exact Mass459.09
IUPAC Namepropan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c1Cl
InChIInChI=1S/C20H23ClFNO6S/c1-10(2)29-20(27)13-8-6-5-7-12(13)19(26)23(11(3)24)17-16(21)14(30-18(17)22)9-15(25)28-4/h10H,5-9H2,1-4H3
InChIKeyPNGCHPRJIYCVSD-UHFFFAOYSA-N
XLogP3.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate (CID 70164260) is propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is COC(=O)Cc1sc(F)c(N(C(C)=O)C(=O)C2=C(C(=O)OC(C)C)CCCC2)c1Cl.
What is the InChIKey of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is PNGCHPRJIYCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO6S/c1-10(2)29-20(27)13-8-6-5-7-12(13)19(26)23(11(3)24)17-16(21)14(30-18(17)22)9-15(25)28-4/h10H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate?
propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 459.92 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[acetyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)thiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70164260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).