2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

C19H17N5O3S — CID 46258092

IUPAC2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccnc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C19H17N5O3S/c1-27-12-4-5-14-13(7-12)16-17(22-14)18(26)24(19(28)23-16)10-15(25)21-9-11-3-2-6-20-8-11/h2-8,22H,9-10H2,1H3,(H,21,25)(H,23,28)
InChIKeyKJXUAYNMWMFVSZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.26
Rot. Bonds5

About 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46258092) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46258092
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccnc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C19H17N5O3S/c1-27-12-4-5-14-13(7-12)16-17(22-14)18(26)24(19(28)23-16)10-15(25)21-9-11-3-2-6-20-8-11/h2-8,22H,9-10H2,1H3,(H,21,25)(H,23,28)
InChIKeyKJXUAYNMWMFVSZ-UHFFFAOYSA-N
XLogP2.26
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 46258092) is 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2[nH]c3c(=O)n(CC(=O)NCc4cccnc4)c(=S)[nH]c3c2c1.
What is the InChIKey of 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KJXUAYNMWMFVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-27-12-4-5-14-13(7-12)16-17(22-14)18(26)24(19(28)23-16)10-15(25)21-9-11-3-2-6-20-8-11/h2-8,22H,9-10H2,1H3,(H,21,25)(H,23,28).
What are the key properties of 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 395.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46258092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).