ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate

C19H22N2O3S2 — CID 7158540

IUPACethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccccc1)S[C@@H](C)C2
InChIInChI=1S/C19H22N2O3S2/c1-4-15(18(23)24-5-2)26-19-20-14-11-12(3)25-16(14)17(22)21(19)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/t12-,15-/m0/s1
InChIKeyJTXBKDNCKZHLSD-WFASDCNBSA-N
MW390.53 g/mol
LogP3.70
Rot. Bonds6

About ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate

ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 7158540) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID7158540
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Nameethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccccc1)S[C@@H](C)C2
InChIInChI=1S/C19H22N2O3S2/c1-4-15(18(23)24-5-2)26-19-20-14-11-12(3)25-16(14)17(22)21(19)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/t12-,15-/m0/s1
InChIKeyJTXBKDNCKZHLSD-WFASDCNBSA-N
XLogP3.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158539
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
methyl (2S)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158634
ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 4063465
2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158516
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158596
(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
ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 2058799
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
ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940974

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate (CID 7158540) is ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate is CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccccc1)S[C@@H](C)C2.
What is the InChIKey of ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is JTXBKDNCKZHLSD-WFASDCNBSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-4-15(18(23)24-5-2)26-19-20-14-11-12(3)25-16(14)17(22)21(19)13-9-7-6-8-10-13/h6-10,12,15H,4-5,11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 390.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 7158540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).