12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C17H16N6O2S2 — CID 112830290

IUPAC12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(=O)c1c(C)nc(C)nc1SCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C17H16N6O2S2/c1-8-13(9(2)24)15(19-10(3)18-8)27-7-12-20-21-17-22(4)16(25)14-11(23(12)17)5-6-26-14/h5-6H,7H2,1-4H3
InChIKeyDAYNYHIRTLNCEL-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.54
Rot. Bonds4

About 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 112830290) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID112830290
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(=O)c1c(C)nc(C)nc1SCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C17H16N6O2S2/c1-8-13(9(2)24)15(19-10(3)18-8)27-7-12-20-21-17-22(4)16(25)14-11(23(12)17)5-6-26-14/h5-6H,7H2,1-4H3
InChIKeyDAYNYHIRTLNCEL-UHFFFAOYSA-N
XLogP2.54
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Launch Full Analysis

Related Compounds

12-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479624
12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55727517
12-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 112830224
8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479728
2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78883425
2-amino-5-cyano-6-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 55753277
12-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479566
8-methyl-12-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55727816
12-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479501
8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 87016277
8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55916026
N-(3,4-dimethylphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 15988278

Frequently Asked Questions

What is the IUPAC name of 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 112830290) is 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC(=O)c1c(C)nc(C)nc1SCc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is DAYNYHIRTLNCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-8-13(9(2)24)15(19-10(3)18-8)27-7-12-20-21-17-22(4)16(25)14-11(23(12)17)5-6-26-14/h5-6H,7H2,1-4H3.
What are the key properties of 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 400.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 112830290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).