13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid

C17H21N3O4S — CID 54332484

IUPAC13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid
SMILESCc1nc2sc3c(c2c(N)c1C(=O)O)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C17H21N3O4S/c1-8-11(15(21)22)13(18)12-9-5-6-20(16(23)24-17(2,3)4)7-10(9)25-14(12)19-8/h5-7H2,1-4H3,(H2,18,19)(H,21,22)
InChIKeySZHXZVLRLOYVJF-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.18
Rot. Bonds1

About 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid

13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid (PubChem CID 54332484) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid
PubChem CID54332484
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid
SMILESCc1nc2sc3c(c2c(N)c1C(=O)O)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C17H21N3O4S/c1-8-11(15(21)22)13(18)12-9-5-6-20(16(23)24-17(2,3)4)7-10(9)25-14(12)19-8/h5-7H2,1-4H3,(H2,18,19)(H,21,22)
InChIKeySZHXZVLRLOYVJF-UHFFFAOYSA-N
XLogP3.18
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid with MolForge

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Related Compounds

tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
CID 68896637
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 163844025
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71300036
tert-butyl 2-amino-3-(1,2-oxazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 58116888
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile
CID 158947637
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457

Frequently Asked Questions

What is the IUPAC name of 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid?
The IUPAC name of 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid (CID 54332484) is 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid.
What is the SMILES notation for 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid?
The canonical SMILES for 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid is Cc1nc2sc3c(c2c(N)c1C(=O)O)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid?
The InChIKey is SZHXZVLRLOYVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-8-11(15(21)22)13(18)12-9-5-6-20(16(23)24-17(2,3)4)7-10(9)25-14(12)19-8/h5-7H2,1-4H3,(H2,18,19)(H,21,22).
What are the key properties of 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid?
13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylic acid is sourced from PubChem (CID 54332484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).