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

C19H21N3O2S2 — CID 4649060

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1
InChIInChI=1S/C19H21N3O2S2/c1-12-10-14-17(26-12)18(24)21(2)19(20-14)25-11-16(23)22-9-5-7-13-6-3-4-8-15(13)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyFBPTYILPSHQLKM-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.89
Rot. Bonds3

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4649060) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4649060
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1
InChIInChI=1S/C19H21N3O2S2/c1-12-10-14-17(26-12)18(24)21(2)19(20-14)25-11-16(23)22-9-5-7-13-6-3-4-8-15(13)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyFBPTYILPSHQLKM-UHFFFAOYSA-N
XLogP2.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4649060) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(C)c(=O)c2S1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is FBPTYILPSHQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-12-10-14-17(26-12)18(24)21(2)19(20-14)25-11-16(23)22-9-5-7-13-6-3-4-8-15(13)22/h3-4,6,8,12H,5,7,9-11H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 387.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).