(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

C24H31NO4S — CID 143171832

IUPAC(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
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C(C(C)C)[C@@H]32)ccc1OC[C@H](O)CO
InChIInChI=1S/C24H31NO4S/c1-12(2)20-17-8-18-21(22(17)20)14(4)30-23(18)24(28)25-9-15-5-6-19(13(3)7-15)29-11-16(27)10-26/h5-7,12,16-17,20,22,26-27H,8-11H2,1-4H3,(H,25,28)/t16-,17+,20?,22+/m1/s1
InChIKeyMYRWMMJNFJSYDK-DDXWOGSTSA-N
MW429.58 g/mol
LogP3.57
Rot. Bonds8

About (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

(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 (PubChem CID 143171832) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143171832
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name(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
SMILESCc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C(C(C)C)[C@@H]32)ccc1OC[C@H](O)CO
InChIInChI=1S/C24H31NO4S/c1-12(2)20-17-8-18-21(22(17)20)14(4)30-23(18)24(28)25-9-15-5-6-19(13(3)7-15)29-11-16(27)10-26/h5-7,12,16-17,20,22,26-27H,8-11H2,1-4H3,(H,25,28)/t16-,17+,20?,22+/m1/s1
InChIKeyMYRWMMJNFJSYDK-DDXWOGSTSA-N
XLogP3.57
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
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
(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]-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-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-(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
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
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
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CNC(=O)c2sc(C)c3c2C[C@H]2C(C(C)C)[C@@H]32)ccc1OC[C@H](O)CO.
What is the InChIKey of (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?
The InChIKey is MYRWMMJNFJSYDK-DDXWOGSTSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-12(2)20-17-8-18-21(22(17)20)14(4)30-23(18)24(28)25-9-15-5-6-19(13(3)7-15)29-11-16(27)10-26/h5-7,12,16-17,20,22,26-27H,8-11H2,1-4H3,(H,25,28)/t16-,17+,20?,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143171832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).