[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone

C21H17N3OS — CID 5339110

IUPAC[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nccc(NCc3ccccc3)c12
InChIInChI=1S/C21H17N3OS/c22-18-17-16(24-13-14-7-3-1-4-8-14)11-12-23-21(17)26-20(18)19(25)15-9-5-2-6-10-15/h1-12H,13,22H2,(H,23,24)
InChIKeyKNXVFKDWHKUPNE-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.72
Rot. Bonds5

About [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone

[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone (PubChem CID 5339110) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone
PubChem CID5339110
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nccc(NCc3ccccc3)c12
InChIInChI=1S/C21H17N3OS/c22-18-17-16(24-13-14-7-3-1-4-8-14)11-12-23-21(17)26-20(18)19(25)15-9-5-2-6-10-15/h1-12H,13,22H2,(H,23,24)
InChIKeyKNXVFKDWHKUPNE-UHFFFAOYSA-N
XLogP4.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone (CID 5339110) is [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone is Nc1c(C(=O)c2ccccc2)sc2nccc(NCc3ccccc3)c12.
What is the InChIKey of [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone?
The InChIKey is KNXVFKDWHKUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c22-18-17-16(24-13-14-7-3-1-4-8-14)11-12-23-21(17)26-20(18)19(25)15-9-5-2-6-10-15/h1-12H,13,22H2,(H,23,24).
What are the key properties of [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone?
[3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone has a molecular weight of 359.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(benzylamino)thieno[2,3-b]pyridin-2-yl]-phenylmethanone is sourced from PubChem (CID 5339110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).