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

C29H33NO3S — CID 144692257

IUPAC4-[[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
SMILESCc1cc(OCC2(O)CCS(=O)CC2)cc2c1-c1cc(CNc3ccccc3)ccc1CCC2
InChIInChI=1S/C29H33NO3S/c1-21-16-26(33-20-29(31)12-14-34(32)15-13-29)18-24-7-5-6-23-11-10-22(17-27(23)28(21)24)19-30-25-8-3-2-4-9-25/h2-4,8-11,16-18,30-31H,5-7,12-15,19-20H2,1H3
InChIKeyIDLQOYJHVQKPHQ-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 144692257) has the molecular formula C29H33NO3S and a molecular weight of 475.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID144692257
Molecular FormulaC29H33NO3S
Molecular Weight475.65 g/mol
Exact Mass475.22
IUPAC Name4-[[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
SMILESCc1cc(OCC2(O)CCS(=O)CC2)cc2c1-c1cc(CNc3ccccc3)ccc1CCC2
InChIInChI=1S/C29H33NO3S/c1-21-16-26(33-20-29(31)12-14-34(32)15-13-29)18-24-7-5-6-23-11-10-22(17-27(23)28(21)24)19-30-25-8-3-2-4-9-25/h2-4,8-11,16-18,30-31H,5-7,12-15,19-20H2,1H3
InChIKeyIDLQOYJHVQKPHQ-UHFFFAOYSA-N
XLogP5.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[14-[(3-fluorophenoxy)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1,1-dioxothian-4-ol
CID 129107160
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
[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
CID 118619241
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
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-phenoxyacetamide
CID 110780371
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
methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118630012
6-[(1-hydroxycyclopentyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65210703
[2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium
CID 143104070
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCC2(O)CCS(=O)CC2)cc2c1-c1cc(CNc3ccccc3)ccc1CCC2.
What is the InChIKey of 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?
The InChIKey is IDLQOYJHVQKPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3S/c1-21-16-26(33-20-29(31)12-14-34(32)15-13-29)18-24-7-5-6-23-11-10-22(17-27(23)28(21)24)19-30-25-8-3-2-4-9-25/h2-4,8-11,16-18,30-31H,5-7,12-15,19-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 475.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144692257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).