N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide

C16H17N3O3S — CID 20564243

IUPACN,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C16H17N3O3S/c1-3-19(4-2)15(21)9-5-6-12-10(7-9)8-11-13(20)17-16(23)18-14(11)22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18,20,23)
InChIKeyIZGGJJSHFXKZOZ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds3

About N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide

N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide (PubChem CID 20564243) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
PubChem CID20564243
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C16H17N3O3S/c1-3-19(4-2)15(21)9-5-6-12-10(7-9)8-11-13(20)17-16(23)18-14(11)22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18,20,23)
InChIKeyIZGGJJSHFXKZOZ-UHFFFAOYSA-N
XLogP2.61
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564189
pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564274
N-decyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 20564246
7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 20564192
N-(2-hydroxyethyl)-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457452
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
N,N-diethyl-9H-xanthene-3-carboxamide
CID 69349327
2,4-dioxo-N-(1H-pyrazol-5-yl)-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457470
2,4-dioxo-N-(6-oxo-1H-pyrimidin-2-yl)-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 70568243
N-ethyl-N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363545
N-(2-chloroethyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63395170
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide (CID 20564243) is N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IZGGJJSHFXKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-19(4-2)15(21)9-5-6-12-10(7-9)8-11-13(20)17-16(23)18-14(11)22-12/h5-7H,3-4,8H2,1-2H3,(H2,17,18,20,23).
What are the key properties of N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide?
N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 20564243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).