6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

C20H22N4OS2 — CID 102594287

IUPAC6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cncn1CCCN1C(=O)C2C=C(Cc3ccccc3)SC2NC1=S
InChIInChI=1S/C20H22N4OS2/c1-14-12-21-13-23(14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13,17-18H,5,8-10H2,1H3,(H,22,26)
InChIKeyABTYOHSIDDOHBT-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.11
Rot. Bonds6

About 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 102594287) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID102594287
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cncn1CCCN1C(=O)C2C=C(Cc3ccccc3)SC2NC1=S
InChIInChI=1S/C20H22N4OS2/c1-14-12-21-13-23(14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13,17-18H,5,8-10H2,1H3,(H,22,26)
InChIKeyABTYOHSIDDOHBT-UHFFFAOYSA-N
XLogP3.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594281
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594286
6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594299
6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594300
3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594294
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4-fluorobenzyl)thio]propanamide
CID 50958866
4-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone
CID 26404339
2-benzyl-N-[2-(dimethylamino)ethyl]-N'-[2-[1-(3,3-dimethylbutanoyl)imidazol-4-yl]ethyl]-4-(methylsulfanylcarbothioylsulfanylmethyl)pentanediamide
CID 58445210
4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione
CID 89230771
4-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-2-piperazinone
CID 42508382
3-methylsulfanyl-N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-2-phenylpropanamide
CID 72127117
N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(3-phenyl-1-piperidinyl)acetamide
CID 72846343

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 102594287) is 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cncn1CCCN1C(=O)C2C=C(Cc3ccccc3)SC2NC1=S.
What is the InChIKey of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ABTYOHSIDDOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-14-12-21-13-23(14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13,17-18H,5,8-10H2,1H3,(H,22,26).
What are the key properties of 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 102594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).