2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C29H26N4O2S — CID 46329690

IUPAC2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C29H26N4O2S/c34-26(30-17-16-21-10-4-1-5-11-21)20-36-29-32-25-18-24(23-14-8-3-9-15-23)31-27(25)28(35)33(29)19-22-12-6-2-7-13-22/h1-15,18,31H,16-17,19-20H2,(H,30,34)
InChIKeyDVJLWJBIXISOIE-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.89
Rot. Bonds9

About 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 46329690) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID46329690
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Name2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C29H26N4O2S/c34-26(30-17-16-21-10-4-1-5-11-21)20-36-29-32-25-18-24(23-14-8-3-9-15-23)31-27(25)28(35)33(29)19-22-12-6-2-7-13-22/h1-15,18,31H,16-17,19-20H2,(H,30,34)
InChIKeyDVJLWJBIXISOIE-UHFFFAOYSA-N
XLogP4.89
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364086
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2669103
N-(2-phenylethyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16896830
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 27374707
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3238634
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 46329690) is 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc2cc(-c3ccccc3)[nH]c2c(=O)n1Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is DVJLWJBIXISOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c34-26(30-17-16-21-10-4-1-5-11-21)20-36-29-32-25-18-24(23-14-8-3-9-15-23)31-27(25)28(35)33(29)19-22-12-6-2-7-13-22/h1-15,18,31H,16-17,19-20H2,(H,30,34).
What are the key properties of 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 494.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46329690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).