ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C13H18N2OS — CID 144752404

IUPACethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCC.CCc1ncnc2sc3c(c12)CCOC3
InChIInChI=1S/C11H12N2OS.C2H6/c1-2-8-10-7-3-4-14-5-9(7)15-11(10)13-6-12-8;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyAHENNFZQKAMHFC-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.35
Rot. Bonds1

About ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 144752404) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Nameethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID144752404
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Nameethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCC.CCc1ncnc2sc3c(c12)CCOC3
InChIInChI=1S/C11H12N2OS.C2H6/c1-2-8-10-7-3-4-14-5-9(7)15-11(10)13-6-12-8;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyAHENNFZQKAMHFC-UHFFFAOYSA-N
XLogP3.35
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
1-[4-(11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]-3-phenylurea
CID 155550032
4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
CID 149271926
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
CID 66597223
ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
CID 44665848
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133342107
N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid
CID 68657610
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 51134825

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 144752404) is ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is CC.CCc1ncnc2sc3c(c12)CCOC3.
What is the InChIKey of ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is AHENNFZQKAMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS.C2H6/c1-2-8-10-7-3-4-14-5-9(7)15-11(10)13-6-12-8;1-2/h6H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 250.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 144752404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).