(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C27H30N4O2S2 — CID 40777100

IUPAC(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C27H30N4O2S2/c1-20-18-23-25(35-20)26(33)31(13-12-21-8-4-2-5-9-21)27(28-23)34-19-24(32)30-16-14-29(15-17-30)22-10-6-3-7-11-22/h2-11,20H,12-19H2,1H3/t20-/m1/s1
InChIKeyMPNPAXHMJUXTOP-HXUWFJFHSA-N
MW506.70 g/mol
LogP3.96
Rot. Bonds7

About (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 40777100) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID40777100
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C27H30N4O2S2/c1-20-18-23-25(35-20)26(33)31(13-12-21-8-4-2-5-9-21)27(28-23)34-19-24(32)30-16-14-29(15-17-30)22-10-6-3-7-11-22/h2-11,20H,12-19H2,1H3/t20-/m1/s1
InChIKeyMPNPAXHMJUXTOP-HXUWFJFHSA-N
XLogP3.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4614250
N-benzyl-2-[[(6R)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126874
6-methyl-3-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4285467
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3638603
methyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158480
(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158487
(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
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-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40777109
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516
(6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101005

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 40777100) is (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is C[C@@H]1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(CCc3ccccc3)c(=O)c2S1.
What is the InChIKey of (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is MPNPAXHMJUXTOP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-20-18-23-25(35-20)26(33)31(13-12-21-8-4-2-5-9-21)27(28-23)34-19-24(32)30-16-14-29(15-17-30)22-10-6-3-7-11-22/h2-11,20H,12-19H2,1H3/t20-/m1/s1.
What are the key properties of (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
(6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 506.70 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 40777100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).