(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone

C20H22N2O2S2 — CID 50898909

IUPAC(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCSCC4)c3s2)cn1
InChIInChI=1S/C20H22N2O2S2/c1-13-9-16-10-17(19(23)15-3-4-18(24-2)21-11-15)26-20(16)22(13)12-14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyPDCVNZGOWADVEA-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.79
Rot. Bonds5

About (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone

(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 50898909) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID50898909
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCSCC4)c3s2)cn1
InChIInChI=1S/C20H22N2O2S2/c1-13-9-16-10-17(19(23)15-3-4-18(24-2)21-11-15)26-20(16)22(13)12-14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyPDCVNZGOWADVEA-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone (CID 50898909) is (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is COc1ccc(C(=O)c2cc3cc(C)n(CC4CCSCC4)c3s2)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is PDCVNZGOWADVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13-9-16-10-17(19(23)15-3-4-18(24-2)21-11-15)26-20(16)22(13)12-14-5-7-25-8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3.
What are the key properties of (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
(6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 386.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl)-[5-methyl-6-(thian-4-ylmethyl)thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 50898909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).