1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one

C23H22NO3S2+ — CID 10410110

IUPAC1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one
SMILESCOc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC
InChIInChI=1S/C23H22NO3S2/c1-26-20-11-18-12-23(29-22(18)13-21(20)27-2)19(25)4-3-16-5-8-24(9-6-16)14-17-7-10-28-15-17/h5-13,15H,3-4,14H2,1-2H3/q+1
InChIKeyKHVCAPTWEKUUOB-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.13
Rot. Bonds8

About 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one

1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one (PubChem CID 10410110) has the molecular formula C23H22NO3S2+ and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one
PubChem CID10410110
Molecular FormulaC23H22NO3S2+
Molecular Weight424.57 g/mol
Exact Mass424.10
IUPAC Name1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one
SMILESCOc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC
InChIInChI=1S/C23H22NO3S2/c1-26-20-11-18-12-23(29-22(18)13-21(20)27-2)19(25)4-3-16-5-8-24(9-6-16)14-17-7-10-28-15-17/h5-13,15H,3-4,14H2,1-2H3/q+1
InChIKeyKHVCAPTWEKUUOB-UHFFFAOYSA-N
XLogP5.13
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one?
The IUPAC name of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one (CID 10410110) is 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one.
What is the SMILES notation for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one?
The canonical SMILES for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one is COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC.
What is the InChIKey of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one?
The InChIKey is KHVCAPTWEKUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO3S2/c1-26-20-11-18-12-23(29-22(18)13-21(20)27-2)19(25)4-3-16-5-8-24(9-6-16)14-17-7-10-28-15-17/h5-13,15H,3-4,14H2,1-2H3/q+1.
What are the key properties of 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one?
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one has a molecular weight of 424.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-(thiophen-3-ylmethyl)pyridin-1-ium-4-yl]propan-1-one is sourced from PubChem (CID 10410110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).