3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide

C21H22N4O5S — CID 55685937

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
SMILESCn1c(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)cnc2n(C)c1=O
InChIInChI=1S/C21H22N4O5S/c1-24-19-17(20(27)25(2)21(24)28)11-15(12-22-19)23-18(26)8-9-31(29,30)16-7-6-13-4-3-5-14(13)10-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,26)
InChIKeyDFRBJSRLTXFWAG-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.92
Rot. Bonds5

About 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide (PubChem CID 55685937) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
PubChem CID55685937
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
SMILESCn1c(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)cnc2n(C)c1=O
InChIInChI=1S/C21H22N4O5S/c1-24-19-17(20(27)25(2)21(24)28)11-15(12-22-19)23-18(26)8-9-31(29,30)16-7-6-13-4-3-5-14(13)10-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,26)
InChIKeyDFRBJSRLTXFWAG-UHFFFAOYSA-N
XLogP0.92
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide (CID 55685937) is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide is Cn1c(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)cnc2n(C)c1=O.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The InChIKey is DFRBJSRLTXFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-24-19-17(20(27)25(2)21(24)28)11-15(12-22-19)23-18(26)8-9-31(29,30)16-7-6-13-4-3-5-14(13)10-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,26).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide has a molecular weight of 442.50 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 55685937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).