[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

C19H20N2O4S — CID 50899108

IUPAC[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4COCCO4)c3s2)cn1
InChIInChI=1S/C19H20N2O4S/c1-12-7-14-8-16(18(22)13-3-4-17(23-2)20-9-13)26-19(14)21(12)10-15-11-24-5-6-25-15/h3-4,7-9,15H,5-6,10-11H2,1-2H3
InChIKeyWVYVULKHARIUGE-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.06
Rot. Bonds5

About [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 50899108) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID50899108
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4COCCO4)c3s2)cn1
InChIInChI=1S/C19H20N2O4S/c1-12-7-14-8-16(18(22)13-3-4-17(23-2)20-9-13)26-19(14)21(12)10-15-11-24-5-6-25-15/h3-4,7-9,15H,5-6,10-11H2,1-2H3
InChIKeyWVYVULKHARIUGE-UHFFFAOYSA-N
XLogP3.06
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (CID 50899108) is [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)c2cc3cc(C)n(CC4COCCO4)c3s2)cn1.
What is the InChIKey of [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is WVYVULKHARIUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-7-14-8-16(18(22)13-3-4-17(23-2)20-9-13)26-19(14)21(12)10-15-11-24-5-6-25-15/h3-4,7-9,15H,5-6,10-11H2,1-2H3.
What are the key properties of [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 372.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 50899108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).