4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

C19H13N3O2S — CID 11013464

IUPAC4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1c[nH]c3ccccc13)NC(=S)N2
InChIInChI=1S/C19H13N3O2S/c23-18-15-16(11-6-2-4-8-14(11)24-18)21-19(25)22-17(15)12-9-20-13-7-3-1-5-10(12)13/h1-9,17,20H,(H2,21,22,25)
InChIKeyDWRQWFHJMCINCY-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.66
Rot. Bonds1

About 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (PubChem CID 11013464) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
PubChem CID11013464
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1c[nH]c3ccccc13)NC(=S)N2
InChIInChI=1S/C19H13N3O2S/c23-18-15-16(11-6-2-4-8-14(11)24-18)21-19(25)22-17(15)12-9-20-13-7-3-1-5-10(12)13/h1-9,17,20H,(H2,21,22,25)
InChIKeyDWRQWFHJMCINCY-UHFFFAOYSA-N
XLogP3.66
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (CID 11013464) is 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is O=c1oc2ccccc2c2c1C(c1c[nH]c3ccccc13)NC(=S)N2.
What is the InChIKey of 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is DWRQWFHJMCINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-18-15-16(11-6-2-4-8-14(11)24-18)21-19(25)22-17(15)12-9-20-13-7-3-1-5-10(12)13/h1-9,17,20H,(H2,21,22,25).
What are the key properties of 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 347.40 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 11013464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).