10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane

C10H12N4O2S — CID 142530573

IUPAC10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane
SMILESC.Cn1c2ncsc2c2cnn(CO)c(=O)c21
InChIInChI=1S/C9H8N4O2S.CH4/c1-12-6-5(7-8(12)10-3-16-7)2-11-13(4-14)9(6)15;/h2-3,14H,4H2,1H3;1H4
InChIKeyVWUGHICUUUWJIC-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.93
Rot. Bonds1

About 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane

10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane (PubChem CID 142530573) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane.

Molecular Properties

Compound Name10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane
PubChem CID142530573
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane
SMILESC.Cn1c2ncsc2c2cnn(CO)c(=O)c21
InChIInChI=1S/C9H8N4O2S.CH4/c1-12-6-5(7-8(12)10-3-16-7)2-11-13(4-14)9(6)15;/h2-3,14H,4H2,1H3;1H4
InChIKeyVWUGHICUUUWJIC-UHFFFAOYSA-N
XLogP0.93
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane with MolForge

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Related Compounds

7-methyl-10-[[3-[(methylideneamino)methyl]phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167218639
7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 150591975
7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159115011
10-[(5-methoxy-1,3-thiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159068915
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 166834160
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158208
4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
CID 155660670
4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158103
10-[(3E,5Z)-4-methoxy-2-methylidenehepta-3,5-dienyl]-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530869
4,7-dimethyl-10-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670246
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243762

Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane?
The IUPAC name of 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane (CID 142530573) is 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane.
What is the SMILES notation for 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane?
The canonical SMILES for 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane is C.Cn1c2ncsc2c2cnn(CO)c(=O)c21.
What is the InChIKey of 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane?
The InChIKey is VWUGHICUUUWJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S.CH4/c1-12-6-5(7-8(12)10-3-16-7)2-11-13(4-14)9(6)15;/h2-3,14H,4H2,1H3;1H4.
What are the key properties of 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane?
10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane has a molecular weight of 252.30 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;methane is sourced from PubChem (CID 142530573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).