methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate

C25H24F3NO5S — CID 59889223

IUPACmethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(-c3cc4c(s3)C(O)C(C)(C)CC4)c(F)cc2c1=O
InChIInChI=1S/C25H24F3NO5S/c1-25(2)7-6-11-8-16(35-21(11)22(25)31)17-15(26)9-13-18(20(17)34-24(27)28)29(12-4-5-12)10-14(19(13)30)23(32)33-3/h8-10,12,22,24,31H,4-7H2,1-3H3
InChIKeyJEUJQQIPTJTDKF-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.60
Rot. Bonds5

About methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate

methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 59889223) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
PubChem CID59889223
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Namemethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2c(OC(F)F)c(-c3cc4c(s3)C(O)C(C)(C)CC4)c(F)cc2c1=O
InChIInChI=1S/C25H24F3NO5S/c1-25(2)7-6-11-8-16(35-21(11)22(25)31)17-15(26)9-13-18(20(17)34-24(27)28)29(12-4-5-12)10-14(19(13)30)23(32)33-3/h8-10,12,22,24,31H,4-7H2,1-3H3
InChIKeyJEUJQQIPTJTDKF-UHFFFAOYSA-N
XLogP5.60
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate
CID 21220264
1-cyclopropyl-6-fluoro-8-hydroxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59888963
ethyl 7-[7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 59888923
3-acetyl-1-cyclopropyl-7-(6,7-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methoxyquinolin-4-one
CID 59889303
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795
methyl 7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 18351232
methyl 10-cyclopropyl-5-fluoro-4-methyl-2,7-dioxo-1,3-dihydropyrido[2,3-f]quinoxaline-8-carboxylate
CID 24897902
1-cyclopropyl-6-fluoro-7-[5-(hydroxyamino)-2-pyridinyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358631
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate
CID 23154662

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate (CID 59889223) is methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c(OC(F)F)c(-c3cc4c(s3)C(O)C(C)(C)CC4)c(F)cc2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is JEUJQQIPTJTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-25(2)7-6-11-8-16(35-21(11)22(25)31)17-15(26)9-13-18(20(17)34-24(27)28)29(12-4-5-12)10-14(19(13)30)23(32)33-3/h8-10,12,22,24,31H,4-7H2,1-3H3.
What are the key properties of methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate?
methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(7-hydroxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).