methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate

C18H20FNO3S — CID 143070291

IUPACmethyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C2=CC=CC(F)C=C2)sc1NC1CCOCC1
InChIInChI=1S/C18H20FNO3S/c1-22-18(21)15-11-16(12-3-2-4-13(19)6-5-12)24-17(15)20-14-7-9-23-10-8-14/h2-6,11,13-14,20H,7-10H2,1H3
InChIKeyRJHKZSZXVWMIHA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.97
Rot. Bonds4

About methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate

methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate (PubChem CID 143070291) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
PubChem CID143070291
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Namemethyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C2=CC=CC(F)C=C2)sc1NC1CCOCC1
InChIInChI=1S/C18H20FNO3S/c1-22-18(21)15-11-16(12-3-2-4-13(19)6-5-12)24-17(15)20-14-7-9-23-10-8-14/h2-6,11,13-14,20H,7-10H2,1H3
InChIKeyRJHKZSZXVWMIHA-UHFFFAOYSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-(5-fluorocyclohepta-1,3,6-trien-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
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 2971153
Methyl 5-ethyl-2-{[(4-propyl-1-piperazinyl)carbonothioyl]amino}-3-thiophenecarboxylate
CID 1296008
Ethyl 5-phenyl-2-(propanoylamino)thiophene-3-carboxylate
CID 729365
2-Isobutyrylamino-5-phenyl-thiophene-3-carboxylic acid ethyl ester
CID 948408
Ethyl 5-ethyl-2-[(methoxyacetyl)amino]-3-thiophenecarboxylate
CID 1180187
Ethyl 2-[(cyclobutylcarbonyl)amino]-5-methyl-3-thiophenecarboxylate
CID 1244180
Ethyl 5-ethyl-2-[(2-thiophen-3-ylacetyl)amino]thiophene-3-carboxylate
CID 2365321
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate (CID 143070291) is methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate is COC(=O)c1cc(C2=CC=CC(F)C=C2)sc1NC1CCOCC1.
What is the InChIKey of methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
The InChIKey is RJHKZSZXVWMIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-22-18(21)15-11-16(12-3-2-4-13(19)6-5-12)24-17(15)20-14-7-9-23-10-8-14/h2-6,11,13-14,20H,7-10H2,1H3.
What are the key properties of methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate?
methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate is sourced from PubChem (CID 143070291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).