2-[(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]acetic acid

C14H16N2O4S2 — CID 649348

IUPAC2-[(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]acetic acid
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1
InChIInChI=1S/C14H16N2O4S2/c1-3-14(2)4-7-8(5-20-14)22-12-10(7)11(19)15-13(16-12)21-6-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19)
InChIKeyYCEKCIAMUMQHLW-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.40
Rot. Bonds4

About 2-[(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]acetic acid

2-[(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]acetic acid (PubChem CID 649348) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[(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]acetic acid.

Molecular Properties

Compound Name2-[(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]acetic acid
PubChem CID649348
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name2-[(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]acetic acid
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1
InChIInChI=1S/C14H16N2O4S2/c1-3-14(2)4-7-8(5-20-14)22-12-10(7)11(19)15-13(16-12)21-6-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19)
InChIKeyYCEKCIAMUMQHLW-UHFFFAOYSA-N
XLogP2.40
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(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]acetic acid with MolForge

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Related Compounds

3-Isobutyl-6,6-dimethyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 916049
6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 5210678
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
7-ethyl-7-methyl-2,3,6,7-tetrahydropyrano[4',3':4,5]thieno[2,3-d]thiazolo[3,2-a]pyrimidin-5(9H)-one
CID 659275
6-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
12,12-Dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0(2),]trideca-1(9),2(7),5-trien-3-one
CID 740872
methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
2-((2-Ethoxy-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144617
8-ethyl-8-methyl-3,4,7,10-tetrahydro-2H,6H,8H-pyrano[4'',3'':4',5']thieno[2',3':4,5]pyrimido[2,1-b][1,3]thiazin-6-one
CID 2862968
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
12-Ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 6602738

Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetic acid?
The IUPAC name of 2-[(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]acetic acid (CID 649348) is 2-[(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]acetic acid.
What is the SMILES notation for 2-[(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]acetic acid?
The canonical SMILES for 2-[(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]acetic acid is CCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1.
What is the InChIKey of 2-[(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]acetic acid?
The InChIKey is YCEKCIAMUMQHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-3-14(2)4-7-8(5-20-14)22-12-10(7)11(19)15-13(16-12)21-6-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-[(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]acetic acid?
2-[(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]acetic acid has a molecular weight of 340.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]acetic acid is sourced from PubChem (CID 649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).