N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C22H19N3O3S — CID 22512653

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C22H19N3O3S/c1-13-9-14(2)24-22-18(13)19(25-7-3-4-8-25)20(29-22)21(26)23-11-15-5-6-16-17(10-15)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyVBOWUSFJVHVMGR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.36
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 22512653) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID22512653
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C22H19N3O3S/c1-13-9-14(2)24-22-18(13)19(25-7-3-4-8-25)20(29-22)21(26)23-11-15-5-6-16-17(10-15)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyVBOWUSFJVHVMGR-UHFFFAOYSA-N
XLogP4.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
CID 22512641
N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512670
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520828
N-(1,3-benzodioxol-5-ylmethyl)-2,8-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 70689272
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 9360199
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 35763960

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 22512653) is N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VBOWUSFJVHVMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-9-14(2)24-22-18(13)19(25-7-3-4-8-25)20(29-22)21(26)23-11-15-5-6-16-17(10-15)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 22512653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).