3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide

C20H14N4O4S — CID 53210658

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccnc1)c1csc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C20H14N4O4S/c25-18(23-13-2-1-5-21-7-13)14-9-29-19-17(14)20(26)24(10-22-19)8-12-3-4-15-16(6-12)28-11-27-15/h1-7,9-10H,8,11H2,(H,23,25)
InChIKeyYKBUKFWJTVCCRL-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.88
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 53210658) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID53210658
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(Nc1cccnc1)c1csc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C20H14N4O4S/c25-18(23-13-2-1-5-21-7-13)14-9-29-19-17(14)20(26)24(10-22-19)8-12-3-4-15-16(6-12)28-11-27-15/h1-7,9-10H,8,11H2,(H,23,25)
InChIKeyYKBUKFWJTVCCRL-UHFFFAOYSA-N
XLogP2.88
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-oxo-N-pyridin-3-yl-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 71035893
2-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 46345686
6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
CID 103542764
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]pyridine-3-carboxamide
CID 112982804
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056159
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 3239696
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-pyridin-3-ylacetamide
CID 30850626
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 53210658) is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide is O=C(Nc1cccnc1)c1csc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YKBUKFWJTVCCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-18(23-13-2-1-5-21-7-13)14-9-29-19-17(14)20(26)24(10-22-19)8-12-3-4-15-16(6-12)28-11-27-15/h1-7,9-10H,8,11H2,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-pyridin-3-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 53210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).