(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C18H19ClN2O3S2 — CID 7101190

IUPAC(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)S[C@@H](C)C2
InChIInChI=1S/C18H19ClN2O3S2/c1-11-9-14-16(26-11)17(23)21(7-8-24-2)18(20-14)25-10-15(22)12-3-5-13(19)6-4-12/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyUDEXWFICLYPQDS-NSHDSACASA-N
MW410.95 g/mol
LogP3.55
Rot. Bonds7

About (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7101190) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7101190
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)S[C@@H](C)C2
InChIInChI=1S/C18H19ClN2O3S2/c1-11-9-14-16(26-11)17(23)21(7-8-24-2)18(20-14)25-10-15(22)12-3-5-13(19)6-4-12/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyUDEXWFICLYPQDS-NSHDSACASA-N
XLogP3.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101189
2-[[(6R)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 42126764
N-(4-ethoxyphenyl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126735
2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42126723
N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126743
N-(4-butylphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3317505
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3638603
(6R)-6-methyl-2-phenacylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158554
2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7101013
(6R)-3-ethyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 6941000
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7101190) is (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)S[C@@H](C)C2.
What is the InChIKey of (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is UDEXWFICLYPQDS-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-11-9-14-16(26-11)17(23)21(7-8-24-2)18(20-14)25-10-15(22)12-3-5-13(19)6-4-12/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 410.95 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7101190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).