1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone

C25H23ClN2O3S — CID 19360183

IUPAC1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN(c1ccncc1)c1csc2c(Cl)cccc12
InChIInChI=1S/C25H23ClN2O3S/c1-17(29)18-7-8-23(24(15-18)30-2)31-14-4-13-28(19-9-11-27-12-10-19)22-16-32-25-20(22)5-3-6-21(25)26/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyZDACMVUBHGURAA-UHFFFAOYSA-N
MW466.99 g/mol
LogP6.77
Rot. Bonds9

About 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 19360183) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone
PubChem CID19360183
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC Name1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN(c1ccncc1)c1csc2c(Cl)cccc12
InChIInChI=1S/C25H23ClN2O3S/c1-17(29)18-7-8-23(24(15-18)30-2)31-14-4-13-28(19-9-11-27-12-10-19)22-16-32-25-20(22)5-3-6-21(25)26/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyZDACMVUBHGURAA-UHFFFAOYSA-N
XLogP6.77
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
CID 60566414
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
1-[3-(2-chlorophenyl)-4-methoxyphenyl]ethanone
CID 82541177
4-(4-acetyl-2-methoxyphenoxy)-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 86993083
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone (CID 19360183) is 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN(c1ccncc1)c1csc2c(Cl)cccc12.
What is the InChIKey of 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is ZDACMVUBHGURAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-17(29)18-7-8-23(24(15-18)30-2)31-14-4-13-28(19-9-11-27-12-10-19)22-16-32-25-20(22)5-3-6-21(25)26/h3,5-12,15-16H,4,13-14H2,1-2H3.
What are the key properties of 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 466.99 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(7-chloro-1-benzothiophen-3-yl)-pyridin-4-ylamino]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 19360183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).