methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate

C14H17ClFNO4S — CID 139744986

IUPACmethyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1c(F)sc(C(C)C)c1Cl)C(=O)OC
InChIInChI=1S/C14H17ClFNO4S/c1-6(2)10(13(18)20-5)21-14(19)17-9-8(15)11(7(3)4)22-12(9)16/h7,10H,1H2,2-5H3,(H,17,19)
InChIKeyOSUKEQVZRDACPA-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate

methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 139744986) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID139744986
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Namemethyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1c(F)sc(C(C)C)c1Cl)C(=O)OC
InChIInChI=1S/C14H17ClFNO4S/c1-6(2)10(13(18)20-5)21-14(19)17-9-8(15)11(7(3)4)22-12(9)16/h7,10H,1H2,2-5H3,(H,17,19)
InChIKeyOSUKEQVZRDACPA-UHFFFAOYSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate (CID 139744986) is methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1c(F)sc(C(C)C)c1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is OSUKEQVZRDACPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c1-6(2)10(13(18)20-5)21-14(19)17-9-8(15)11(7(3)4)22-12(9)16/h7,10H,1H2,2-5H3,(H,17,19).
What are the key properties of methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate?
methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 349.81 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 139744986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).