(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

C23H29NO3S — CID 11625468

IUPAC(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
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIInChI=1S/C23H29NO3S/c1-12-8-15(9-13(2)20(12)27-7-6-25)11-24-22(26)21-16-10-17-19(23(17,4)5)18(16)14(3)28-21/h8-9,17,19,25H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,19-/m1/s1
InChIKeyFPERUJBMLRJQAD-IEBWSBKVSA-N
MW399.56 g/mol
LogP4.27
Rot. Bonds6

About (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

(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 (PubChem CID 11625468) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11625468
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(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
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO
InChIInChI=1S/C23H29NO3S/c1-12-8-15(9-13(2)20(12)27-7-6-25)11-24-22(26)21-16-10-17-19(23(17,4)5)18(16)14(3)28-21/h8-9,17,19,25H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,19-/m1/s1
InChIKeyFPERUJBMLRJQAD-IEBWSBKVSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11853576
3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 67416689
(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
3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 72793829
2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetic acid
CID 67415695
(2S,4R)-N-[(2-methoxy-4-propoxyphenyl)methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11689848
(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-[[2-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11618956
(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
3-[4-[(2S)-2,3-dihydroxypropoxy]-3-ethyl-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11575852
(2R,5R)-N-[[2-chloro-4-(2-hydroxyethoxy)phenyl]methyl]-4,4,10-trimethyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-diene-8-carboxamide
CID 163934584
[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl] N-[[2-chloro-4-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 69144944

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCO.
What is the InChIKey of (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?
The InChIKey is FPERUJBMLRJQAD-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-12-8-15(9-13(2)20(12)27-7-6-25)11-24-22(26)21-16-10-17-19(23(17,4)5)18(16)14(3)28-21/h8-9,17,19,25H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11625468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).