[(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

C21H24ClNO4S — CID 69144944

IUPAC[(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
SMILESCc1sc(OC(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H24ClNO4S/c1-11-17-14(9-15-18(17)21(15,2)3)19(28-11)27-20(25)23-10-12-4-5-13(8-16(12)22)26-7-6-24/h4-5,8,15,18,24H,6-7,9-10H2,1-3H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyUZJNFEVBAFGADD-CRAIPNDOSA-N
MW421.95 g/mol
LogP4.67
Rot. Bonds6

About [(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

[(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 (PubChem CID 69144944) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69144944
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[(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
SMILESCc1sc(OC(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H24ClNO4S/c1-11-17-14(9-15-18(17)21(15,2)3)19(28-11)27-20(25)23-10-12-4-5-13(8-16(12)22)26-7-6-24/h4-5,8,15,18,24H,6-7,9-10H2,1-3H3,(H,23,25)/t15-,18-/m1/s1
InChIKeyUZJNFEVBAFGADD-CRAIPNDOSA-N
XLogP4.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 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-[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
(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
(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
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
(2-chloro-4-phenylmethoxyphenyl)methylcarbamic acid
CID 90281986
N-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenoxy)propanamide
CID 2712591
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
N-[(2-chloro-4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 115158872
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
2-[4-ethyl-3-(2-hydroxyethoxy)phenoxy]ethanol
CID 23651183

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1sc(OC(=O)NCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is UZJNFEVBAFGADD-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-11-17-14(9-15-18(17)21(15,2)3)19(28-11)27-20(25)23-10-12-4-5-13(8-16(12)22)26-7-6-24/h4-5,8,15,18,24H,6-7,9-10H2,1-3H3,(H,23,25)/t15-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 421.95 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69144944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).