N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide

C20H17N3O4S — CID 88771520

IUPACN-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C20H17N3O4S/c24-15(11-4-2-1-3-5-11)10-21-17(25)12-6-7-16-13(8-12)9-14-18(26)22-20(28)23-19(14)27-16/h1-8,15,24H,9-10H2,(H,21,25)(H2,22,23,26,28)
InChIKeyJEJCAXQJYJSPNV-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.59
Rot. Bonds4

About N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide

N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide (PubChem CID 88771520) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
PubChem CID88771520
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C20H17N3O4S/c24-15(11-4-2-1-3-5-11)10-21-17(25)12-6-7-16-13(8-12)9-14-18(26)22-20(28)23-19(14)27-16/h1-8,15,24H,9-10H2,(H,21,25)(H2,22,23,26,28)
InChIKeyJEJCAXQJYJSPNV-UHFFFAOYSA-N
XLogP2.59
TPSA107.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 20564246
N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 20564243
N-benzhydryl-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457364
ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564189
N-(2-hydroxyethyl)-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457452
pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564274
N-butan-2-yl-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457492
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86991422
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 20564192
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 75414966
3-bromo-4-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 103842939

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide (CID 88771520) is N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide is O=C(NCC(O)c1ccccc1)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is JEJCAXQJYJSPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-15(11-4-2-1-3-5-11)10-21-17(25)12-6-7-16-13(8-12)9-14-18(26)22-20(28)23-19(14)27-16/h1-8,15,24H,9-10H2,(H,21,25)(H2,22,23,26,28).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 88771520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).