(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C25H26N4O2S — CID 22512644

IUPAC(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3sc4nc(C)cc(C)c4c3-n3cccc3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-16-18(2)26-24-21(17)22(28-10-4-5-11-28)23(32-24)25(30)29-14-12-27(13-15-29)19-6-8-20(31-3)9-7-19/h4-11,16H,12-15H2,1-3H3
InChIKeyYIHCXBCJNMABRK-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.67
Rot. Bonds4

About (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 22512644) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID22512644
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3sc4nc(C)cc(C)c4c3-n3cccc3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-16-18(2)26-24-21(17)22(28-10-4-5-11-28)23(32-24)25(30)29-14-12-27(13-15-29)19-6-8-20(31-3)9-7-19/h4-11,16H,12-15H2,1-3H3
InChIKeyYIHCXBCJNMABRK-UHFFFAOYSA-N
XLogP4.67
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-morpholin-4-ylmethanone
CID 17395345
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
CID 22512641
(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 23859628
N-[(E)-(4-methoxyphenyl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 10644926
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone
CID 37279499
(4,5-dimethoxy-2-pyrrol-1-ylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 45493878
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 135655995
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936655
(5,7-dimethyl-4-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 71838007
(4-methoxyphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342217
[4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 4643423

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 22512644) is (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3sc4nc(C)cc(C)c4c3-n3cccc3)CC2)cc1.
What is the InChIKey of (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is YIHCXBCJNMABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-16-18(2)26-24-21(17)22(28-10-4-5-11-28)23(32-24)25(30)29-14-12-27(13-15-29)19-6-8-20(31-3)9-7-19/h4-11,16H,12-15H2,1-3H3.
What are the key properties of (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 446.58 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22512644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).