2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide

C13H8IN3OS — CID 51356112

IUPAC2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2sc(-c3cc(I)ncn3)cc12
InChIInChI=1S/C13H8IN3OS/c14-12-5-9(16-6-17-12)11-4-8-7(13(15)18)2-1-3-10(8)19-11/h1-6H,(H2,15,18)
InChIKeyHSENTCLBWCOMHQ-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.06
Rot. Bonds2

About 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide

2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide (PubChem CID 51356112) has the molecular formula C13H8IN3OS and a molecular weight of 381.20 g/mol. Its IUPAC name is 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide
PubChem CID51356112
Molecular FormulaC13H8IN3OS
Molecular Weight381.20 g/mol
Exact Mass380.94
IUPAC Name2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2sc(-c3cc(I)ncn3)cc12
InChIInChI=1S/C13H8IN3OS/c14-12-5-9(16-6-17-12)11-4-8-7(13(15)18)2-1-3-10(8)19-11/h1-6H,(H2,15,18)
InChIKeyHSENTCLBWCOMHQ-UHFFFAOYSA-N
XLogP3.06
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68856046
2-(2,5-dichloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
CID 86625352
2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172076
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68854643
(1-carbamoylcycloprop-2-en-1-yl) 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
CID 91367614
6-phenylpyrimidine-4-carboxamide
CID 12582963
4-amino-1-benzothiophene-2-carboxamide
CID 142819762
2-iodo-1H-indole-7-carboxamide
CID 141436419
2-iodobenzamide
CID 160670857
3-amino-2-iodobenzamide
CID 70101113
2-amino-3-iodobenzamide
CID 67497450

Frequently Asked Questions

What is the IUPAC name of 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide (CID 51356112) is 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide is NC(=O)c1cccc2sc(-c3cc(I)ncn3)cc12.
What is the InChIKey of 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
The InChIKey is HSENTCLBWCOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3OS/c14-12-5-9(16-6-17-12)11-4-8-7(13(15)18)2-1-3-10(8)19-11/h1-6H,(H2,15,18).
What are the key properties of 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide?
2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide has a molecular weight of 381.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodopyrimidin-4-yl)-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 51356112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).