[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

C18H20N2O4S — CID 50898808

IUPAC[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC(OC)OC)c3s2)cn1
InChIInChI=1S/C18H20N2O4S/c1-11-7-13-8-14(17(21)12-5-6-15(22-2)19-9-12)25-18(13)20(11)10-16(23-3)24-4/h5-9,16H,10H2,1-4H3
InChIKeyBDCMWLLUXCVWDK-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.26
Rot. Bonds7

About [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 50898808) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID50898808
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC(OC)OC)c3s2)cn1
InChIInChI=1S/C18H20N2O4S/c1-11-7-13-8-14(17(21)12-5-6-15(22-2)19-9-12)25-18(13)20(11)10-16(23-3)24-4/h5-9,16H,10H2,1-4H3
InChIKeyBDCMWLLUXCVWDK-UHFFFAOYSA-N
XLogP3.26
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (CID 50898808) is [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)c2cc3cc(C)n(CC(OC)OC)c3s2)cn1.
What is the InChIKey of [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is BDCMWLLUXCVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-7-13-8-14(17(21)12-5-6-15(22-2)19-9-12)25-18(13)20(11)10-16(23-3)24-4/h5-9,16H,10H2,1-4H3.
What are the key properties of [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
[6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 360.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethoxyethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 50898808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).