6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H15BrN4OS — CID 24908017

IUPAC6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1c[nH]c3ccc(Br)cc13)CC2
InChIInChI=1S/C16H15BrN4OS/c17-10-1-2-13-11(5-10)9(6-18-13)7-21-4-3-14-12(8-21)15(22)20-16(23)19-14/h1-2,5-6,18H,3-4,7-8H2,(H2,19,20,22,23)
InChIKeyNLMGJSNFOVASRE-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.23
Rot. Bonds2

About 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24908017) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24908017
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1c[nH]c3ccc(Br)cc13)CC2
InChIInChI=1S/C16H15BrN4OS/c17-10-1-2-13-11(5-10)9(6-18-13)7-21-4-3-14-12(8-21)15(22)20-16(23)19-14/h1-2,5-6,18H,3-4,7-8H2,(H2,19,20,22,23)
InChIKeyNLMGJSNFOVASRE-UHFFFAOYSA-N
XLogP3.23
TPSA67.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24908017) is 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1c[nH]c3ccc(Br)cc13)CC2.
What is the InChIKey of 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NLMGJSNFOVASRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c17-10-1-2-13-11(5-10)9(6-18-13)7-21-4-3-14-12(8-21)15(22)20-16(23)19-14/h1-2,5-6,18H,3-4,7-8H2,(H2,19,20,22,23).
What are the key properties of 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 391.29 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24908017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).