5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H18N4OS3 — CID 7826434

IUPAC5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)Sc3ncnc4sc5c(c34)CCC5)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N4OS3/c1-8-9(2)25-19-13(8)16(24)22-15(23-19)10(3)26-17-14-11-5-4-6-12(11)27-18(14)21-7-20-17/h7,10H,4-6H2,1-3H3,(H,22,23,24)/t10-/m0/s1
InChIKeyQLIRXUDUSUMJIB-JTQLQIEISA-N
MW414.58 g/mol
LogP4.95
Rot. Bonds3

About 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7826434) has the molecular formula C19H18N4OS3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7826434
Molecular FormulaC19H18N4OS3
Molecular Weight414.58 g/mol
Exact Mass414.06
IUPAC Name5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc([C@H](C)Sc3ncnc4sc5c(c34)CCC5)[nH]c(=O)c2c1C
InChIInChI=1S/C19H18N4OS3/c1-8-9(2)25-19-13(8)16(24)22-15(23-19)10(3)26-17-14-11-5-4-6-12(11)27-18(14)21-7-20-17/h7,10H,4-6H2,1-3H3,(H,22,23,24)/t10-/m0/s1
InChIKeyQLIRXUDUSUMJIB-JTQLQIEISA-N
XLogP4.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 41235192
3-cyclohexyl-2-[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2562813
5,6-dimethyl-2-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7956696
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
2-[[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464198
5,6-dimethyl-2-[1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 135849300
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18193453
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
CID 4054438
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7826434) is 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc([C@H](C)Sc3ncnc4sc5c(c34)CCC5)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QLIRXUDUSUMJIB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18N4OS3/c1-8-9(2)25-19-13(8)16(24)22-15(23-19)10(3)26-17-14-11-5-4-6-12(11)27-18(14)21-7-20-17/h7,10H,4-6H2,1-3H3,(H,22,23,24)/t10-/m0/s1.
What are the key properties of 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 414.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7826434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).