1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one

About 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one (PubChem CID 157385574) has the molecular formula C32H30FN3O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name	1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one
PubChem CID	157385574
Molecular Formula	C32H30FN3O3S
Molecular Weight	555.68 g/mol
Exact Mass	555.20
IUPAC Name	1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one
SMILES	CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1
InChI	InChI=1S/C32H30FN3O3S/c1-3-13-34-19-22-8-10-26(36-20-22)31-18-27-32(40-31)30(12-14-35-27)39-29-11-9-21(16-25(29)33)15-24(37)17-23-6-4-5-7-28(23)38-2/h4-12,14,16,18,20,34H,3,13,15,17,19H2,1-2H3
InChIKey	IETNCFHBCRISPC-UHFFFAOYSA-N
XLogP	7.15
TPSA	73.34 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one (CID 157385574) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one?

The InChIKey is IETNCFHBCRISPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3S/c1-3-13-34-19-22-8-10-26(36-20-22)31-18-27-32(40-31)30(12-14-35-27)39-29-11-9-21(16-25(29)33)15-24(37)17-23-6-4-5-7-28(23)38-2/h4-12,14,16,18,20,34H,3,13,15,17,19H2,1-2H3.

What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one?

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one has a molecular weight of 555.68 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 157385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).