methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate

C22H18ClN3O3S — CID 91440986

IUPACmethyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate
SMILESCOC(=O)c1cc(Cl)cc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C)c(=S)n32)c1
InChIInChI=1S/C22H18ClN3O3S/c1-25-20(27)17-10-15-14-5-3-4-6-16(14)24-18(15)19(26(17)22(25)30)11-7-12(21(28)29-2)9-13(23)8-11/h3-9,19,24,27H,10H2,1-2H3/t19-/m1/s1
InChIKeyDSSSNMNYSNVRDI-LJQANCHMSA-N
MW439.92 g/mol
LogP4.72
Rot. Bonds2

About methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate

methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate (PubChem CID 91440986) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate
PubChem CID91440986
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Namemethyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate
SMILESCOC(=O)c1cc(Cl)cc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C)c(=S)n32)c1
InChIInChI=1S/C22H18ClN3O3S/c1-25-20(27)17-10-15-14-5-3-4-6-16(14)24-18(15)19(26(17)22(25)30)11-7-12(21(28)29-2)9-13(23)8-11/h3-9,19,24,27H,10H2,1-2H3/t19-/m1/s1
InChIKeyDSSSNMNYSNVRDI-LJQANCHMSA-N
XLogP4.72
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate 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

methyl (1R,3R)-1-(3-chloro-5-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 69287985
(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91936065
(10S)-10-(2-bromophenyl)-13-ethyl-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaene-12-thione
CID 91937108
(10S)-13-butyl-14-hydroxy-10-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91932663
(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54302296
methyl 4-[(10S,15R)-14-oxo-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 6567706
(10S)-14-hydroxy-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 54168841
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
methyl 9H-carbazole-2-carboxylate;1-methylpyrrolidine
CID 143732942
(10R)-13-cyclohexyl-10-(4-ethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91900416
(10R)-13-tert-butyl-10-(2,4-dimethoxyphenyl)-14-hydroxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
CID 91899474

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate?
The IUPAC name of methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate (CID 91440986) is methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate?
The canonical SMILES for methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate is COC(=O)c1cc(Cl)cc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C)c(=S)n32)c1.
What is the InChIKey of methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate?
The InChIKey is DSSSNMNYSNVRDI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-25-20(27)17-10-15-14-5-3-4-6-16(14)24-18(15)19(26(17)22(25)30)11-7-12(21(28)29-2)9-13(23)8-11/h3-9,19,24,27H,10H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate?
methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate has a molecular weight of 439.92 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(10R)-14-hydroxy-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-10-yl]benzoate is sourced from PubChem (CID 91440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).