[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C21H24N4O2S — CID 1093414

IUPAC[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCc1cc(C)nc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(N)c12
InChIInChI=1S/C21H24N4O2S/c1-14-12-15(13-27-2)17-18(22)19(28-20(17)23-14)21(26)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12H,8-11,13,22H2,1-2H3
InChIKeyZEAZJNKPMRTFQD-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.30
Rot. Bonds4

About [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1093414) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID1093414
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOCc1cc(C)nc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(N)c12
InChIInChI=1S/C21H24N4O2S/c1-14-12-15(13-27-2)17-18(22)19(28-20(17)23-14)21(26)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12H,8-11,13,22H2,1-2H3
InChIKeyZEAZJNKPMRTFQD-UHFFFAOYSA-N
XLogP3.30
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 1093414) is [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone is COCc1cc(C)nc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(N)c12.
What is the InChIKey of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ZEAZJNKPMRTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-12-15(13-27-2)17-18(22)19(28-20(17)23-14)21(26)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12H,8-11,13,22H2,1-2H3.
What are the key properties of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 396.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1093414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).