7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine

C26H24N4O2S — CID 122186260

IUPAC7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOCCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C26H24N4O2S/c1-31-13-5-12-30-16-19(14-29-30)22-15-28-26(27)24-23(17-33-25(22)24)18-8-10-21(11-9-18)32-20-6-3-2-4-7-20/h2-4,6-11,14-17H,5,12-13H2,1H3,(H2,27,28)
InChIKeyULABSGNAHJEKRI-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.24
Rot. Bonds8

About 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine

7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 122186260) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID122186260
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOCCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C26H24N4O2S/c1-31-13-5-12-30-16-19(14-29-30)22-15-28-26(27)24-23(17-33-25(22)24)18-8-10-21(11-9-18)32-20-6-3-2-4-7-20/h2-4,6-11,14-17H,5,12-13H2,1H3,(H2,27,28)
InChIKeyULABSGNAHJEKRI-UHFFFAOYSA-N
XLogP6.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine (CID 122186260) is 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine is COCCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1.
What is the InChIKey of 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is ULABSGNAHJEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-31-13-5-12-30-16-19(14-29-30)22-15-28-26(27)24-23(17-33-25(22)24)18-8-10-21(11-9-18)32-20-6-3-2-4-7-20/h2-4,6-11,14-17H,5,12-13H2,1H3,(H2,27,28).
What are the key properties of 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 456.57 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-methoxypropyl)pyrazol-4-yl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 122186260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).