4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C13H16N4O3S — CID 67277869

IUPAC4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N4O3S/c14-12(18)10-7-16-13-9(1-4-15-13)11(10)17-8-2-5-21(19,20)6-3-8/h1,4,7-8H,2-3,5-6H2,(H2,14,18)(H2,15,16,17)
InChIKeyHJCDTBMVBLYOGG-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.65
Rot. Bonds3

About 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 67277869) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID67277869
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N4O3S/c14-12(18)10-7-16-13-9(1-4-15-13)11(10)17-8-2-5-21(19,20)6-3-8/h1,4,7-8H,2-3,5-6H2,(H2,14,18)(H2,15,16,17)
InChIKeyHJCDTBMVBLYOGG-UHFFFAOYSA-N
XLogP0.65
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792176
4-[[1-(4-cyanophenyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292043
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277273
4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278426
4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792171
4-(8-azabicyclo[3.2.1]octan-8-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032652
4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 15953526
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 67277869) is 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is HJCDTBMVBLYOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-12(18)10-7-16-13-9(1-4-15-13)11(10)17-8-2-5-21(19,20)6-3-8/h1,4,7-8H,2-3,5-6H2,(H2,14,18)(H2,15,16,17).
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 67277869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).