methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate

C17H19F2NO3S — CID 163833940

IUPACmethyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C2=CCC(F)C(F)=C2)sc1NC1CCOCC1
InChIInChI=1S/C17H19F2NO3S/c1-22-17(21)12-9-15(10-2-3-13(18)14(19)8-10)24-16(12)20-11-4-6-23-7-5-11/h2,8-9,11,13,20H,3-7H2,1H3
InChIKeyOGBLSRYCNPXLHM-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.10
Rot. Bonds4

About methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate

methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate (PubChem CID 163833940) has the molecular formula C17H19F2NO3S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
PubChem CID163833940
Molecular FormulaC17H19F2NO3S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C2=CCC(F)C(F)=C2)sc1NC1CCOCC1
InChIInChI=1S/C17H19F2NO3S/c1-22-17(21)12-9-15(10-2-3-13(18)14(19)8-10)24-16(12)20-11-4-6-23-7-5-11/h2,8-9,11,13,20H,3-7H2,1H3
InChIKeyOGBLSRYCNPXLHM-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-(cyclopropylcarbonylamino)-5-ethylthiophene-3-carboxylate
CID 658822
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Methyl 5-ethyl-2-{[(4-propyl-1-piperazinyl)carbonothioyl]amino}-3-thiophenecarboxylate
CID 1296008
Ethyl 5-ethyl-2-[(methoxyacetyl)amino]-3-thiophenecarboxylate
CID 1180187
Ethyl 2-[(cyclobutylcarbonyl)amino]-5-methyl-3-thiophenecarboxylate
CID 1244180
Methyl 5-ethyl-2-{[(3-oxo-2-piperazinyl)acetyl]amino}-3-thiophenecarboxylate
CID 2956353
Methyl 2-{[(1-acetylpiperidin-4-yl)carbonyl]amino}-5-propylthiophene-3-carboxylate
CID 6470019
Ethyl 2-{[(1-acetylpiperidin-4-yl)carbonyl]amino}-5-propylthiophene-3-carboxylate
CID 6470425
Ethyl 5-ethyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 2799307
Methyl 2-{[(1-acetylpiperidin-4-yl)carbonyl]amino}-5-ethylthiophene-3-carboxylate
CID 6468875
Methyl 2-(piperidine-4-carbonylamino)-5-propylthiophene-3-carboxylate
CID 145982581
Ethyl 5-ethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 733795

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate (CID 163833940) is methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate is COC(=O)c1cc(C2=CCC(F)C(F)=C2)sc1NC1CCOCC1.
What is the InChIKey of methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The InChIKey is OGBLSRYCNPXLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3S/c1-22-17(21)12-9-15(10-2-3-13(18)14(19)8-10)24-16(12)20-11-4-6-23-7-5-11/h2,8-9,11,13,20H,3-7H2,1H3.
What are the key properties of methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate is sourced from PubChem (CID 163833940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).