(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

C22H26ClNO4S — CID 11618956

IUPAC(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
SMILESCc1sc(C(=O)NCc2ccc(OC[C@H](O)CO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H26ClNO4S/c1-11-18-15(7-16-19(18)22(16,2)3)20(29-11)21(27)24-8-12-4-5-14(6-17(12)23)28-10-13(26)9-25/h4-6,13,16,19,25-26H,7-10H2,1-3H3,(H,24,27)/t13-,16-,19-/m1/s1
InChIKeyZNPQVYHCFFJTND-VVFCZOMOSA-N
MW435.97 g/mol
LogP3.67
Rot. Bonds7

About (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

(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 (PubChem CID 11618956) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11618956
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name(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
SMILESCc1sc(C(=O)NCc2ccc(OC[C@H](O)CO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H26ClNO4S/c1-11-18-15(7-16-19(18)22(16,2)3)20(29-11)21(27)24-8-12-4-5-14(6-17(12)23)28-10-13(26)9-25/h4-6,13,16,19,25-26H,7-10H2,1-3H3,(H,24,27)/t13-,16-,19-/m1/s1
InChIKeyZNPQVYHCFFJTND-VVFCZOMOSA-N
XLogP3.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[[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
(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
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-[(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
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
(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1sc(C(=O)NCc2ccc(OC[C@H](O)CO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (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?
The InChIKey is ZNPQVYHCFFJTND-VVFCZOMOSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-11-18-15(7-16-19(18)22(16,2)3)20(29-11)21(27)24-8-12-4-5-14(6-17(12)23)28-10-13(26)9-25/h4-6,13,16,19,25-26H,7-10H2,1-3H3,(H,24,27)/t13-,16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.97 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11618956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).