pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate

C17H18N2O4S — CID 20564274

IUPACpentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
SMILESCCCCCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C17H18N2O4S/c1-2-3-4-7-22-16(21)10-5-6-13-11(8-10)9-12-14(20)18-17(24)19-15(12)23-13/h5-6,8H,2-4,7,9H2,1H3,(H2,18,19,20,24)
InChIKeyPVPKAMQHNHSSMZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.48
Rot. Bonds5

About pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate

pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate (PubChem CID 20564274) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namepentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
PubChem CID20564274
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namepentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
SMILESCCCCCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C17H18N2O4S/c1-2-3-4-7-22-16(21)10-5-6-13-11(8-10)9-12-14(20)18-17(24)19-15(12)23-13/h5-6,8H,2-4,7,9H2,1H3,(H2,18,19,20,24)
InChIKeyPVPKAMQHNHSSMZ-UHFFFAOYSA-N
XLogP3.48
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
7,8-dimethyl-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 20564192
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
N-(2-hydroxyethyl)-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide
CID 23457452
nonyl 4-amino-3-methylbenzoate
CID 63450150
pentyl 4-amino-3-iodobenzoate
CID 44829102
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate (CID 20564274) is pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate is CCCCCOC(=O)c1ccc2c(c1)Cc1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is PVPKAMQHNHSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-3-4-7-22-16(21)10-5-6-13-11(8-10)9-12-14(20)18-17(24)19-15(12)23-13/h5-6,8H,2-4,7,9H2,1H3,(H2,18,19,20,24).
What are the key properties of pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate?
pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 20564274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).