(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

C23H29NO3S — CID 11689848

IUPAC(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
SMILESCCCOc1ccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(OC)c1
InChIInChI=1S/C23H29NO3S/c1-6-9-27-15-8-7-14(18(10-15)26-5)12-24-22(25)21-16-11-17-20(23(17,3)4)19(16)13(2)28-21/h7-8,10,17,20H,6,9,11-12H2,1-5H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyCYTLDRCDNSRVGL-YLJYHZDGSA-N
MW399.56 g/mol
LogP5.08
Rot. Bonds7

About (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

(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 (PubChem CID 11689848) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11689848
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(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
SMILESCCCOc1ccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(OC)c1
InChIInChI=1S/C23H29NO3S/c1-6-9-27-15-8-7-14(18(10-15)26-5)12-24-22(25)21-16-11-17-20(23(17,3)4)19(16)13(2)28-21/h7-8,10,17,20H,6,9,11-12H2,1-5H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyCYTLDRCDNSRVGL-YLJYHZDGSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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

(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
(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11525196
3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]-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 11568175
(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
(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
(5S)-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
CID 143171962
3-[2-chloro-4-(3-hydroxypropoxy)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 11604128
(2S,4S)-N-[[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]methyl]-9-methyl-3-propan-2-yl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143171815
1-(2-methoxy-4-propoxyphenyl)-N-methylmethanamine
CID 43472287
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(CNC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is CYTLDRCDNSRVGL-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-6-9-27-15-8-7-14(18(10-15)26-5)12-24-22(25)21-16-11-17-20(23(17,3)4)19(16)13(2)28-21/h7-8,10,17,20H,6,9,11-12H2,1-5H3,(H,24,25)/t17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11689848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).