3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C25H25N3O2S2 — CID 4184794

IUPAC3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C25H25N3O2S2/c1-17-14-20-23(32-17)24(30)28(15-18-8-3-2-4-9-18)25(26-20)31-16-22(29)27-13-7-11-19-10-5-6-12-21(19)27/h2-6,8-10,12,17H,7,11,13-16H2,1H3
InChIKeyRDUBQIILWVLXMB-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.40
Rot. Bonds5

About 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4184794) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4184794
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C25H25N3O2S2/c1-17-14-20-23(32-17)24(30)28(15-18-8-3-2-4-9-18)25(26-20)31-16-22(29)27-13-7-11-19-10-5-6-12-21(19)27/h2-6,8-10,12,17H,7,11,13-16H2,1H3
InChIKeyRDUBQIILWVLXMB-UHFFFAOYSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4184794) is 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1.
What is the InChIKey of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is RDUBQIILWVLXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-17-14-20-23(32-17)24(30)28(15-18-8-3-2-4-9-18)25(26-20)31-16-22(29)27-13-7-11-19-10-5-6-12-21(19)27/h2-6,8-10,12,17H,7,11,13-16H2,1H3.
What are the key properties of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 463.63 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).