[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C23H18N2O4S — CID 1005120

IUPAC[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(-c2ccc3c(N)c(C(=O)c4ccc5c(c4)OCCO5)sc3n2)cc1
InChIInChI=1S/C23H18N2O4S/c1-27-15-5-2-13(3-6-15)17-8-7-16-20(24)22(30-23(16)25-17)21(26)14-4-9-18-19(12-14)29-11-10-28-18/h2-9,12H,10-11,24H2,1H3
InChIKeyXXOUUNMLJVBDTI-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.56
Rot. Bonds4

About [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 1005120) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID1005120
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCOc1ccc(-c2ccc3c(N)c(C(=O)c4ccc5c(c4)OCCO5)sc3n2)cc1
InChIInChI=1S/C23H18N2O4S/c1-27-15-5-2-13(3-6-15)17-8-7-16-20(24)22(30-23(16)25-17)21(26)14-4-9-18-19(12-14)29-11-10-28-18/h2-9,12H,10-11,24H2,1H3
InChIKeyXXOUUNMLJVBDTI-UHFFFAOYSA-N
XLogP4.56
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 1005120) is [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is COc1ccc(-c2ccc3c(N)c(C(=O)c4ccc5c(c4)OCCO5)sc3n2)cc1.
What is the InChIKey of [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is XXOUUNMLJVBDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-27-15-5-2-13(3-6-15)17-8-7-16-20(24)22(30-23(16)25-17)21(26)14-4-9-18-19(12-14)29-11-10-28-18/h2-9,12H,10-11,24H2,1H3.
What are the key properties of [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 418.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 1005120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).