14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate

C21H21NO6S — CID 101230948

IUPAC14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3c(sc4ccccc34)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21NO6S/c1-21(2,3)28-20(25)22-15-12-10-8-6-7-9-11(10)29-17(12)16(22)14(19(24)27-5)13(15)18(23)26-4/h6-9,15-16H,1-5H3
InChIKeyOTLUALNAUJRLHA-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.89
Rot. Bonds2

About 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate

14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate (PubChem CID 101230948) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate.

Molecular Properties

Compound Name14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate
PubChem CID101230948
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3c(sc4ccccc34)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21NO6S/c1-21(2,3)28-20(25)22-15-12-10-8-6-7-9-11(10)29-17(12)16(22)14(19(24)27-5)13(15)18(23)26-4/h6-9,15-16H,1-5H3
InChIKeyOTLUALNAUJRLHA-UHFFFAOYSA-N
XLogP3.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate 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

10-O-tert-butyl 8-O,9-O-dimethyl 3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9,10-tricarboxylate
CID 102437802
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593758
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-2-yl]anthracen-9-yl]-2H-pyridine-1-carboxylate
CID 154636798
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450659

Frequently Asked Questions

What is the IUPAC name of 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate?
The IUPAC name of 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate (CID 101230948) is 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate.
What is the SMILES notation for 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate?
The canonical SMILES for 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2c3c(sc4ccccc34)C1N2C(=O)OC(C)(C)C.
What is the InChIKey of 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate?
The InChIKey is OTLUALNAUJRLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-21(2,3)28-20(25)22-15-12-10-8-6-7-9-11(10)29-17(12)16(22)14(19(24)27-5)13(15)18(23)26-4/h6-9,15-16H,1-5H3.
What are the key properties of 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate?
14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate is sourced from PubChem (CID 101230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).