[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol

C24H30ClN3O2S — CID 176868907

IUPAC[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=S1CCc2nc(N3CCCC(c4ccc(Cl)cc4)CC3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H30ClN3O2S/c25-19-6-4-18(5-7-19)17-3-1-12-28(13-8-17)22-15-21(27-24(16-29)10-2-11-24)23-20(26-22)9-14-31(23)30/h4-7,15,17,29H,1-3,8-14,16H2,(H,26,27)
InChIKeyYGXFAXDQRFAOLJ-UHFFFAOYSA-N
MW460.04 g/mol
LogP4.50
Rot. Bonds5

About [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol

[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol (PubChem CID 176868907) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
PubChem CID176868907
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=S1CCc2nc(N3CCCC(c4ccc(Cl)cc4)CC3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C24H30ClN3O2S/c25-19-6-4-18(5-7-19)17-3-1-12-28(13-8-17)22-15-21(27-24(16-29)10-2-11-24)23-20(26-22)9-14-31(23)30/h4-7,15,17,29H,1-3,8-14,16H2,(H,26,27)
InChIKeyYGXFAXDQRFAOLJ-UHFFFAOYSA-N
XLogP4.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176869154
(1S)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868660
[1-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395
[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176869170
[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176866683
(1S)-5-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868451
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[2-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867136
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
5-[4-(4-chlorophenyl)-3-fluoropiperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176866945
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol (CID 176868907) is [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol is O=S1CCc2nc(N3CCCC(c4ccc(Cl)cc4)CC3)cc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The InChIKey is YGXFAXDQRFAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c25-19-6-4-18(5-7-19)17-3-1-12-28(13-8-17)22-15-21(27-24(16-29)10-2-11-24)23-20(26-22)9-14-31(23)30/h4-7,15,17,29H,1-3,8-14,16H2,(H,26,27).
What are the key properties of [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol has a molecular weight of 460.04 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).