2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C16H17N3OS — CID 95920905

IUPAC2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2ccccc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C16H17N3OS/c1-3-19-15(20)14-13(9-11(2)17-14)18-16(19)21-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKeyDTTACDHYGHZMJC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.35
Rot. Bonds4

About 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920905) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920905
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2ccccc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C16H17N3OS/c1-3-19-15(20)14-13(9-11(2)17-14)18-16(19)21-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKeyDTTACDHYGHZMJC-UHFFFAOYSA-N
XLogP3.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921099
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
3-(furan-2-ylmethyl)-6-methyl-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920987
N-[(3-bromophenyl)methyl]-2-[(3-ethyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50929368
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-butyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920976
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
N-ethyl-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 50927455

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95920905) is 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCn1c(SCc2ccccc2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DTTACDHYGHZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-19-15(20)14-13(9-11(2)17-14)18-16(19)21-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).