methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate

C19H21F2NO3S — CID 67394321

IUPACmethyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)s2)cc1F
InChIInChI=1S/C19H21F2NO3S/c1-9(2)12-8-15(26-17(12)10(3)4)18(23)22-11-6-13(20)16(14(21)7-11)19(24)25-5/h6-10H,1-5H3,(H,22,23)
InChIKeyFHDCMOAWVWISDL-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.31
Rot. Bonds5

About methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate

methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate (PubChem CID 67394321) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate
PubChem CID67394321
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Namemethyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)s2)cc1F
InChIInChI=1S/C19H21F2NO3S/c1-9(2)12-8-15(26-17(12)10(3)4)18(23)22-11-6-13(20)16(14(21)7-11)19(24)25-5/h6-10H,1-5H3,(H,22,23)
InChIKeyFHDCMOAWVWISDL-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate?
The IUPAC name of methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate (CID 67394321) is methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate is COC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)s2)cc1F.
What is the InChIKey of methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate?
The InChIKey is FHDCMOAWVWISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-9(2)12-8-15(26-17(12)10(3)4)18(23)22-11-6-13(20)16(14(21)7-11)19(24)25-5/h6-10H,1-5H3,(H,22,23).
What are the key properties of methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate?
methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate has a molecular weight of 381.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,5-di(propan-2-yl)thiophene-2-carbonyl]amino]-2,6-difluorobenzoate is sourced from PubChem (CID 67394321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).