3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C30H26N4O2S — CID 46329692

IUPAC3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C30H26N4O2S/c35-27(33-17-9-15-23-14-7-8-16-26(23)33)20-37-30-32-25-18-24(22-12-5-2-6-13-22)31-28(25)29(36)34(30)19-21-10-3-1-4-11-21/h1-8,10-14,16,18,31H,9,15,17,19-20H2
InChIKeyIQCOWTCBBMFOLW-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.51
Rot. Bonds6

About 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46329692) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46329692
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C30H26N4O2S/c35-27(33-17-9-15-23-14-7-8-16-26(23)33)20-37-30-32-25-18-24(22-12-5-2-6-13-22)31-28(25)29(36)34(30)19-21-10-3-1-4-11-21/h1-8,10-14,16,18,31H,9,15,17,19-20H2
InChIKeyIQCOWTCBBMFOLW-UHFFFAOYSA-N
XLogP5.51
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123
2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 46329690
3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95182493
6-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4819101
(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
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
CID 7621729
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7250932
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 46329692) is 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[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-phenyl-5H-pyrrolo[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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IQCOWTCBBMFOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c35-27(33-17-9-15-23-14-7-8-16-26(23)33)20-37-30-32-25-18-24(22-12-5-2-6-13-22)31-28(25)29(36)34(30)19-21-10-3-1-4-11-21/h1-8,10-14,16,18,31H,9,15,17,19-20H2.
What are the key properties of 3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 506.63 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46329692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).