2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid

C15H16N2O3S2 — CID 23885458

IUPAC2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nc2c(=O)c3c(sc21)CCC3
InChIInChI=1S/C15H16N2O3S2/c1-8(2)6-17-14-12(16-15(17)21-7-11(18)19)13(20)9-4-3-5-10(9)22-14/h1,3-7H2,2H3,(H,18,19)
InChIKeyAUVQQPUHUZZNFA-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.70
Rot. Bonds5

About 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid

2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid (PubChem CID 23885458) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid
PubChem CID23885458
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nc2c(=O)c3c(sc21)CCC3
InChIInChI=1S/C15H16N2O3S2/c1-8(2)6-17-14-12(16-15(17)21-7-11(18)19)13(20)9-4-3-5-10(9)22-14/h1,3-7H2,2H3,(H,18,19)
InChIKeyAUVQQPUHUZZNFA-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

4-(2-methylprop-2-enyl)-5-(2-methylprop-2-enylsulfanyl)-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
CID 23880440
2-[(2,4-dimethylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
CID 23908662
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23876552
N-cyclopentyl-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 6491649
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
4-ethyl-12-methyl-5-phenacylsulfanyl-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23988569
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
N-(2-methoxyphenyl)-2-[[11-(2-methylprop-2-enyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 989896
2-(3-methylbutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydrothiochromeno[2,3-d]imidazol-9-one
CID 23935199
N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1158638
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid (CID 23885458) is 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid is C=C(C)Cn1c(SCC(=O)O)nc2c(=O)c3c(sc21)CCC3.
What is the InChIKey of 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid?
The InChIKey is AUVQQPUHUZZNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-8(2)6-17-14-12(16-15(17)21-7-11(18)19)13(20)9-4-3-5-10(9)22-14/h1,3-7H2,2H3,(H,18,19).
What are the key properties of 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid?
2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid has a molecular weight of 336.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylprop-2-enyl)-8-oxo-2-thia-4,6-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23885458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).