6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one

C18H18N4O2S — CID 3842424

IUPAC6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
SMILESC=CCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C18H18N4O2S/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h2-6,15,19-20,24H,1,7-9H2,(H,21,23,25)
InChIKeyRETBGHRLWLMIAY-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.51
Rot. Bonds3

About 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one

6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one (PubChem CID 3842424) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
PubChem CID3842424
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
SMILESC=CCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C18H18N4O2S/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h2-6,15,19-20,24H,1,7-9H2,(H,21,23,25)
InChIKeyRETBGHRLWLMIAY-UHFFFAOYSA-N
XLogP2.51
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one (CID 3842424) is 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one is C=CCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
The InChIKey is RETBGHRLWLMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h2-6,15,19-20,24H,1,7-9H2,(H,21,23,25).
What are the key properties of 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one?
6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one is sourced from PubChem (CID 3842424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).