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

C19H20N4OS2 — CID 102594294

IUPAC3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cn(CCCN2C(=O)C3C=C(c4ccccc4)SC3NC2=S)cn1
InChIInChI=1S/C19H20N4OS2/c1-13-11-22(12-20-13)8-5-9-23-18(24)15-10-16(14-6-3-2-4-7-14)26-17(15)21-19(23)25/h2-4,6-7,10-12,15,17H,5,8-9H2,1H3,(H,21,25)
InChIKeyZVSDGCVNJQCHSN-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.03
Rot. Bonds5

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

3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 102594294) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID102594294
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cn(CCCN2C(=O)C3C=C(c4ccccc4)SC3NC2=S)cn1
InChIInChI=1S/C19H20N4OS2/c1-13-11-22(12-20-13)8-5-9-23-18(24)15-10-16(14-6-3-2-4-7-14)26-17(15)21-19(23)25/h2-4,6-7,10-12,15,17H,5,8-9H2,1H3,(H,21,25)
InChIKeyZVSDGCVNJQCHSN-UHFFFAOYSA-N
XLogP3.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.03
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-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594287
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
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4-fluorobenzyl)thio]propanamide
CID 50958866
3-[(4-fluorobenzyl)thio]-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)propanamide
CID 90647646
4-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone
CID 26404339
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methylimidazol-1-yl)propanamide
CID 69035007
4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione
CID 89230771
3-benzylsulfanyl-N-(3-imidazol-1-ylpropyl)propanamide
CID 17649915
4-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-2-piperazinone
CID 42508382

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 102594294) is 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cn(CCCN2C(=O)C3C=C(c4ccccc4)SC3NC2=S)cn1.
What is the InChIKey of 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZVSDGCVNJQCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-13-11-22(12-20-13)8-5-9-23-18(24)15-10-16(14-6-3-2-4-7-14)26-17(15)21-19(23)25/h2-4,6-7,10-12,15,17H,5,8-9H2,1H3,(H,21,25).
What are the key properties of 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 102594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).