ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

C23H31NO3S — CID 143172001

IUPACethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCC.Cc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O
InChIInChI=1S/C21H25NO3S.C2H6/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20;1-2/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24);1-2H3/t12?,15-,16-;/m1./s1
InChIKeyCSGBOAYAJXGEKK-YFQUFWQYSA-N
MW401.57 g/mol
LogP4.74
Rot. Bonds6

About ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (PubChem CID 143172001) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.

Molecular Properties

Compound Nameethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
PubChem CID143172001
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Nameethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCC.Cc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O
InChIInChI=1S/C21H25NO3S.C2H6/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20;1-2/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24);1-2H3/t12?,15-,16-;/m1./s1
InChIKeyCSGBOAYAJXGEKK-YFQUFWQYSA-N
XLogP4.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143172002
(2S,4S)-N-[[4-[(2R)-2,3-dihydroxypropoxy]-3-methylphenyl]methyl]-9-methyl-3-propan-2-yl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143171832
(2S)-N-[[3-chloro-4-(2-hydroxypropoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 163422446
(2S,4R)-N-[[4-[(2S)-2,3-dihydroxypropoxy]phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11682795
(2S,4R)-N-[[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11625468
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
(2S,4R)-N-[[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11633389
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979
N-[(4-ethoxy-3-methylphenyl)methyl]azetidine-3-carboxamide
CID 115158856

Frequently Asked Questions

What is the IUPAC name of ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The IUPAC name of ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (CID 143172001) is ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.
What is the SMILES notation for ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The canonical SMILES for ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is CC.Cc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C[C@@H]32)ccc1OCC(C)O.
What is the InChIKey of ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The InChIKey is CSGBOAYAJXGEKK-YFQUFWQYSA-N. The full InChI is InChI=1S/C21H25NO3S.C2H6/c1-11-6-14(4-5-18(11)25-10-12(2)23)9-22-21(24)20-17-8-15-7-16(15)19(17)13(3)26-20;1-2/h4-6,12,15-16,23H,7-10H2,1-3H3,(H,22,24);1-2H3/t12?,15-,16-;/m1./s1.
What are the key properties of ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide has a molecular weight of 401.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R,4R)-N-[[4-(2-hydroxypropoxy)-3-methylphenyl]methyl]-9-methyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is sourced from PubChem (CID 143172001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).