methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate

C16H15F2NO3S — CID 134050445

IUPACmethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C16H15F2NO3S/c1-9(10-4-5-11(17)12(18)8-10)19(2)15(20)13-6-7-14(23-13)16(21)22-3/h4-9H,1-3H3
InChIKeyPDNQGPZFBIHGSB-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.65
Rot. Bonds4

About methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate

methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate (PubChem CID 134050445) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate
PubChem CID134050445
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Namemethyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C16H15F2NO3S/c1-9(10-4-5-11(17)12(18)8-10)19(2)15(20)13-6-7-14(23-13)16(21)22-3/h4-9H,1-3H3
InChIKeyPDNQGPZFBIHGSB-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46513083
N-[1-(3,4-difluorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 46513201
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625425
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbenzamide
CID 60952393
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
5-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851696
5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851695
methyl 5-[(2-fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 134047005
2-hydroxyethyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 79345147
6-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 103874208

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate (CID 134050445) is methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)s1.
What is the InChIKey of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is PDNQGPZFBIHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c1-9(10-4-5-11(17)12(18)8-10)19(2)15(20)13-6-7-14(23-13)16(21)22-3/h4-9H,1-3H3.
What are the key properties of methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 134050445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).