N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H23N3O2S2 — CID 40777109

IUPACN-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC[C@H]1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H23N3O2S2/c1-16-12-19-21(30-16)22(28)26(14-18-10-6-3-7-11-18)23(25-19)29-15-20(27)24-13-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyPPLFMMHOSDTEFR-INIZCTEOSA-N
MW437.59 g/mol
LogP3.74
Rot. Bonds7

About N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 40777109) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID40777109
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC[C@H]1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H23N3O2S2/c1-16-12-19-21(30-16)22(28)26(14-18-10-6-3-7-11-18)23(25-19)29-15-20(27)24-13-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyPPLFMMHOSDTEFR-INIZCTEOSA-N
XLogP3.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7101081
N-benzyl-2-[[(6R)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126874
2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 40625859
2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 42126803
2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 42126798
2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 42126813
2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 42126820
(6R)-3-benzyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 42126776
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 5153440
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3638603
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7100953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 40777109) is N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is C[C@H]1Cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3)c(=O)c2S1.
What is the InChIKey of N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PPLFMMHOSDTEFR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-16-12-19-21(30-16)22(28)26(14-18-10-6-3-7-11-18)23(25-19)29-15-20(27)24-13-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 40777109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).