N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C20H20N4O3S — CID 59416242

IUPACN-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC#CCCNC(=O)CSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-5-11-21-17(25)13-28-20-23-16-10-12-22-18(16)19(26)24(20)14-6-8-15(9-7-14)27-4-2/h1,6-10,12,22H,4-5,11,13H2,2H3,(H,21,25)
InChIKeyBMGHIVAJLSFNEO-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.34
Rot. Bonds8

About N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 59416242) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID59416242
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESC#CCCNC(=O)CSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-5-11-21-17(25)13-28-20-23-16-10-12-22-18(16)19(26)24(20)14-6-8-15(9-7-14)27-4-2/h1,6-10,12,22H,4-5,11,13H2,2H3,(H,21,25)
InChIKeyBMGHIVAJLSFNEO-UHFFFAOYSA-N
XLogP2.34
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
CID 59416226
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416445
N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416364
N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126205641
4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 59416336
N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416463
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
N-(dicyclopropylmethyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31016263
N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 91811364
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 59416242) is N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is C#CCCNC(=O)CSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is BMGHIVAJLSFNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-5-11-21-17(25)13-28-20-23-16-10-12-22-18(16)19(26)24(20)14-6-8-15(9-7-14)27-4-2/h1,6-10,12,22H,4-5,11,13H2,2H3,(H,21,25).
What are the key properties of N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 59416242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).