(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

C22H26ClNO3S — CID 163934584

IUPAC(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
SMILESCc1sc(C(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@@H]1CC(C)(C)[C@@H]1C2
InChIInChI=1S/C22H26ClNO3S/c1-12-19-15(9-17-16(19)10-22(17,2)3)20(28-12)21(26)24-11-13-4-5-14(8-18(13)23)27-7-6-25/h4-5,8,16-17,25H,6-7,9-11H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyRLPMNOJFPYHNIE-IAGOWNOFSA-N
MW419.97 g/mol
LogP4.70
Rot. Bonds6

About (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

(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 (PubChem CID 163934584) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163934584
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC Name(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
SMILESCc1sc(C(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@@H]1CC(C)(C)[C@@H]1C2
InChIInChI=1S/C22H26ClNO3S/c1-12-19-15(9-17-16(19)10-22(17,2)3)20(28-12)21(26)24-11-13-4-5-14(8-18(13)23)27-7-6-25/h4-5,8,16-17,25H,6-7,9-11H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyRLPMNOJFPYHNIE-IAGOWNOFSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.97
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
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,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,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
(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)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid
CID 67012395
(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-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
(5S)-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
CID 143171962
N-[(2-chloro-4-methoxyphenyl)methyl]-4-fluorobenzamide
CID 110783290

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1sc(C(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@@H]1CC(C)(C)[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is RLPMNOJFPYHNIE-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H26ClNO3S/c1-12-19-15(9-17-16(19)10-22(17,2)3)20(28-12)21(26)24-11-13-4-5-14(8-18(13)23)27-7-6-25/h4-5,8,16-17,25H,6-7,9-11H2,1-3H3,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.97 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163934584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).