tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

C17H19NO3S — CID 135272061

IUPACtert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCc1csc2c1C13C[C@@H]1CN(C(=O)OC(C)(C)C)C3=CC2=O
InChIInChI=1S/C17H19NO3S/c1-9-8-22-14-11(19)5-12-17(13(9)14)6-10(17)7-18(12)15(20)21-16(2,3)4/h5,8,10H,6-7H2,1-4H3/t10-,17?/m1/s1
InChIKeyVBWVHDYLAWURFU-YQDUUYOCSA-N
MW317.41 g/mol
LogP3.65
Rot. Bonds

About tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (PubChem CID 135272061) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
PubChem CID135272061
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nametert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCc1csc2c1C13C[C@@H]1CN(C(=O)OC(C)(C)C)C3=CC2=O
InChIInChI=1S/C17H19NO3S/c1-9-8-22-14-11(19)5-12-17(13(9)14)6-10(17)7-18(12)15(20)21-16(2,3)4/h5,8,10H,6-7H2,1-4H3/t10-,17?/m1/s1
InChIKeyVBWVHDYLAWURFU-YQDUUYOCSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10755638
tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 154664776
tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
CID 10544186
tert-butyl (8S)-1,8-dimethyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indole-6-carboxylate;ethane
CID 145234625
tert-butyl (1R,15S)-8-oxo-11-azatetracyclo[8.6.0.01,15.02,7]hexadeca-2,4,6,9-tetraene-11-carboxylate
CID 10711177
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
5-amino-N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.5.0.01,12.02,6]tetradeca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 126698353
3-methyl-10-[5-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)tricyclo[3.1.0.01,3]hexane-3-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 140917013
tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10554165
tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10747384
ethane;3,6,7-trimethyl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
CID 142190460
tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
CID 102011706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The IUPAC name of tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (CID 135272061) is tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The canonical SMILES for tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is Cc1csc2c1C13C[C@@H]1CN(C(=O)OC(C)(C)C)C3=CC2=O.
What is the InChIKey of tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The InChIKey is VBWVHDYLAWURFU-YQDUUYOCSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-9-8-22-14-11(19)5-12-17(13(9)14)6-10(17)7-18(12)15(20)21-16(2,3)4/h5,8,10H,6-7H2,1-4H3/t10-,17?/m1/s1.
What are the key properties of tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is sourced from PubChem (CID 135272061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).