2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

C15H17N2O4S2- — CID 7458262

IUPAC2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C15H18N2O4S2/c1-4-17-13(20)11-8-5-15(2,3)21-6-9(8)23-12(11)16-14(17)22-7-10(18)19/h4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyKPAVNFKEKBKHJQ-UHFFFAOYSA-M
MW353.45 g/mol
LogP1.17
Rot. Bonds4

About 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate

2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (PubChem CID 7458262) has the molecular formula C15H17N2O4S2- and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
PubChem CID7458262
Molecular FormulaC15H17N2O4S2-
Molecular Weight353.45 g/mol
Exact Mass353.06
IUPAC Name2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C15H18N2O4S2/c1-4-17-13(20)11-8-5-15(2,3)21-6-9(8)23-12(11)16-14(17)22-7-10(18)19/h4-7H2,1-3H3,(H,18,19)/p-1
InChIKeyKPAVNFKEKBKHJQ-UHFFFAOYSA-M
XLogP1.17
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 23940653
N-methyl-N-phenyl-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1417620
methyl 2-[[4-(4-methoxyphenyl)-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 1130137
4-benzyl-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1022841
N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1387758
2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 6947269
12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3719833
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1212975
methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 5136052
12-ethyl-12-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3276310
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 171977667

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The IUPAC name of 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate (CID 7458262) is 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is CCn1c(SCC(=O)[O-])nc2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
The InChIKey is KPAVNFKEKBKHJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O4S2/c1-4-17-13(20)11-8-5-15(2,3)21-6-9(8)23-12(11)16-14(17)22-7-10(18)19/h4-7H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate?
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate has a molecular weight of 353.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate is sourced from PubChem (CID 7458262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).