4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile

C21H21N3O2S — CID 50898725

IUPAC4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile
SMILESCc1cc2cc(C(=O)c3ccc(C#N)cc3)sc2n1CCN1CCOCC1
InChIInChI=1S/C21H21N3O2S/c1-15-12-18-13-19(20(25)17-4-2-16(14-22)3-5-17)27-21(18)24(15)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3
InChIKeyTZNMXPBTLFZOOX-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.45
Rot. Bonds5

About 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile

4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile (PubChem CID 50898725) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile
PubChem CID50898725
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile
SMILESCc1cc2cc(C(=O)c3ccc(C#N)cc3)sc2n1CCN1CCOCC1
InChIInChI=1S/C21H21N3O2S/c1-15-12-18-13-19(20(25)17-4-2-16(14-22)3-5-17)27-21(18)24(15)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3
InChIKeyTZNMXPBTLFZOOX-UHFFFAOYSA-N
XLogP3.45
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-pyridin-4-ylmethanone
CID 66900005
deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide
CID 157294057
[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-(1,4-oxazepan-4-yl)ethyl]thieno[2,3-b]pyrrol-2-yl]methanone
CID 50899020
(5-methoxy-2-pyridinyl)-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
CID 66898285
(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
(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
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16823589
4-[2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]acetyl]benzonitrile;hydrobromide
CID 163331898

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile?
The IUPAC name of 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile (CID 50898725) is 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile is Cc1cc2cc(C(=O)c3ccc(C#N)cc3)sc2n1CCN1CCOCC1.
What is the InChIKey of 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile?
The InChIKey is TZNMXPBTLFZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-12-18-13-19(20(25)17-4-2-16(14-22)3-5-17)27-21(18)24(15)7-6-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile?
4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile has a molecular weight of 379.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrole-2-carbonyl]benzonitrile is sourced from PubChem (CID 50898725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).