cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol

C33H38FNO4S — CID 144692249

IUPACcyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol
SMILESCc1cc(OCC2(O)CCSCC2)cc2c1-c1cc(CNc3cccc(F)c3)ccc1CCC2.O=C(O)C1CC1
InChIInChI=1S/C29H32FNO2S.C4H6O2/c1-20-14-26(33-19-29(32)10-12-34-13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-31-25-7-3-6-24(30)17-25;5-4(6)3-1-2-3/h3,6-9,14-17,31-32H,2,4-5,10-13,18-19H2,1H3;3H,1-2H2,(H,5,6)
InChIKeyBUOLKCUEGCMQOL-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.02
Rot. Bonds7

About cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol

cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol (PubChem CID 144692249) has the molecular formula C33H38FNO4S and a molecular weight of 563.74 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol
PubChem CID144692249
Molecular FormulaC33H38FNO4S
Molecular Weight563.74 g/mol
Exact Mass563.25
IUPAC Namecyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol
SMILESCc1cc(OCC2(O)CCSCC2)cc2c1-c1cc(CNc3cccc(F)c3)ccc1CCC2.O=C(O)C1CC1
InChIInChI=1S/C29H32FNO2S.C4H6O2/c1-20-14-26(33-19-29(32)10-12-34-13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-31-25-7-3-6-24(30)17-25;5-4(6)3-1-2-3/h3,6-9,14-17,31-32H,2,4-5,10-13,18-19H2,1H3;3H,1-2H2,(H,5,6)
InChIKeyBUOLKCUEGCMQOL-UHFFFAOYSA-N
XLogP7.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[[14-(anilinomethyl)-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1-oxothian-4-ol
CID 144692257
trans-ethyl (1S,2S)-2-[2-fluoro-4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118629922
trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118630005
4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
CID 59434123
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-fluorophenyl)acetamide
CID 2611402
ethyl cyclopropanecarboxylate;1-methylidene-4-[[3-methyl-14-(phenoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxy]thiane
CID 144692321
trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 86271962
2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23157271
ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157362
2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766898
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol?
The IUPAC name of cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol (CID 144692249) is cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol.
What is the SMILES notation for cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol?
The canonical SMILES for cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol is Cc1cc(OCC2(O)CCSCC2)cc2c1-c1cc(CNc3cccc(F)c3)ccc1CCC2.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol?
The InChIKey is BUOLKCUEGCMQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO2S.C4H6O2/c1-20-14-26(33-19-29(32)10-12-34-13-11-29)16-23-5-2-4-22-9-8-21(15-27(22)28(20)23)18-31-25-7-3-6-24(30)17-25;5-4(6)3-1-2-3/h3,6-9,14-17,31-32H,2,4-5,10-13,18-19H2,1H3;3H,1-2H2,(H,5,6).
What are the key properties of cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol?
cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol has a molecular weight of 563.74 g/mol, XLogP of 7.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol is sourced from PubChem (CID 144692249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).