tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

C21H22N2O3S2 — CID 1039176

IUPACtert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3
InChIInChI=1S/C21H22N2O3S2/c1-21(2,3)26-16(24)12-27-20-22-18-17(14-10-7-11-15(14)28-18)19(25)23(20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyAWVBXVQXHNSNHD-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate

tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (PubChem CID 1039176) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
PubChem CID1039176
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nametert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3
InChIInChI=1S/C21H22N2O3S2/c1-21(2,3)26-16(24)12-27-20-22-18-17(14-10-7-11-15(14)28-18)19(25)23(20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyAWVBXVQXHNSNHD-UHFFFAOYSA-N
XLogP4.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 8663133
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
ethyl 3-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 16637362
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
methyl 2-[[(6S)-6-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 1220488
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
propan-2-yl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051774
10-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31119204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate (CID 1039176) is tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3.
What is the InChIKey of tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
The InChIKey is AWVBXVQXHNSNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-21(2,3)26-16(24)12-27-20-22-18-17(14-10-7-11-15(14)28-18)19(25)23(20)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate?
tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate has a molecular weight of 414.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate is sourced from PubChem (CID 1039176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).