(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone

C21H25N3O3S — CID 50899020

IUPAC(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCCOCC4)c3s2)cn1
InChIInChI=1S/C21H25N3O3S/c1-15-12-17-13-18(20(25)16-4-5-19(26-2)22-14-16)28-21(17)24(15)8-7-23-6-3-10-27-11-9-23/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyCMPGGIQDUPNTIX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.37
Rot. Bonds6

About (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone

(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 50899020) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID50899020
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCCOCC4)c3s2)cn1
InChIInChI=1S/C21H25N3O3S/c1-15-12-17-13-18(20(25)16-4-5-19(26-2)22-14-16)28-21(17)24(15)8-7-23-6-3-10-27-11-9-23/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyCMPGGIQDUPNTIX-UHFFFAOYSA-N
XLogP3.37
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone with MolForge

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Related Compounds

(5-methoxy-2-pyridinyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
CID 66898285
(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(oxolan-3-ylamino)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone
CID 50899111
[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-pyridin-4-ylmethanone
CID 66900005
[6-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
CID 50899108
[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(5-methyl-2-pyridinyl)methanone
CID 50898805
(6-methoxy-3-pyridinyl)-[5-methyl-6-(2-morpholin-4-ium-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;4-methylbenzenesulfonate
CID 86676183
4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile
CID 50898725
(4-methoxyphenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanethione
CID 87184819
(4-fluoro-2-methoxyphenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
CID 66886840
2,3-dihydro-1-benzofuran-7-yl-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
CID 50899586
6-methoxy-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 47126571
(4-chlorophenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;(2,4-dichlorophenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;(3,4-dichlorophenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;(2,3-difluorophenyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-phenylmethanone
CID 159629851

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone (CID 50899020) is (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone is COc1ccc(C(=O)c2cc3cc(C)n(CCN4CCCOCC4)c3s2)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is CMPGGIQDUPNTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-12-17-13-18(20(25)16-4-5-19(26-2)22-14-16)28-21(17)24(15)8-7-23-6-3-10-27-11-9-23/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone?
(6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 399.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl)-[5-methyl-6-[2-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 50899020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).