1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea

C15H20N4O2S — CID 167863057

IUPAC1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea
SMILESCc1c(NC(=O)N(C)C2CCS(=O)CC2)cnc2[nH]ccc12
InChIInChI=1S/C15H20N4O2S/c1-10-12-3-6-16-14(12)17-9-13(10)18-15(20)19(2)11-4-7-22(21)8-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyQJPXJEWYXSUEFQ-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.25
Rot. Bonds2

About 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea

1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea (PubChem CID 167863057) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea
PubChem CID167863057
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea
SMILESCc1c(NC(=O)N(C)C2CCS(=O)CC2)cnc2[nH]ccc12
InChIInChI=1S/C15H20N4O2S/c1-10-12-3-6-16-14(12)17-9-13(10)18-15(20)19(2)11-4-7-22(21)8-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyQJPXJEWYXSUEFQ-UHFFFAOYSA-N
XLogP2.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea?
The IUPAC name of 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea (CID 167863057) is 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea.
What is the SMILES notation for 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea?
The canonical SMILES for 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea is Cc1c(NC(=O)N(C)C2CCS(=O)CC2)cnc2[nH]ccc12.
What is the InChIKey of 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea?
The InChIKey is QJPXJEWYXSUEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-12-3-6-16-14(12)17-9-13(10)18-15(20)19(2)11-4-7-22(21)8-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,16,17)(H,18,20).
What are the key properties of 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea?
1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea has a molecular weight of 320.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea is sourced from PubChem (CID 167863057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).