6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C16H22N2O3S — CID 658069

IUPAC6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIInChI=1S/C16H22N2O3S/c1-5-6-7-18-14-12(13(19)17(4)15(18)20)10-8-16(2,3)21-9-11(10)22-14/h5-9H2,1-4H3
InChIKeyCAQPAUGGFIKACH-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.41
Rot. Bonds3

About 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 658069) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID658069
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIInChI=1S/C16H22N2O3S/c1-5-6-7-18-14-12(13(19)17(4)15(18)20)10-8-16(2,3)21-9-11(10)22-14/h5-9H2,1-4H3
InChIKeyCAQPAUGGFIKACH-UHFFFAOYSA-N
XLogP2.41
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Related Compounds

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3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
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6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 758945
3-benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
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ethyl 5,5-dimethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 657954
2-ethyl-3a,7,7-trimethyl-2,3,3a,4,6,9-hexahydro-7H-pyrano[4',3':4,5]thieno[3,2-e]pyrrolo[1,2-a]pyrimidine-1,5-dione
CID 661588
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
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5,5-Dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
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CID 8072033

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 658069) is 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3.
What is the InChIKey of 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is CAQPAUGGFIKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-6-7-18-14-12(13(19)17(4)15(18)20)10-8-16(2,3)21-9-11(10)22-14/h5-9H2,1-4H3.
What are the key properties of 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 322.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 658069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).