5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one

C16H19IN2OS — CID 82012022

IUPAC5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CCCc3sc(I)cc32)ccc1=O
InChIInChI=1S/C16H19IN2OS/c1-2-8-19-10-11(6-7-16(19)20)18-13-4-3-5-14-12(13)9-15(17)21-14/h6-7,9-10,13,18H,2-5,8H2,1H3
InChIKeyZVKRXJHOKNIAQC-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.41
Rot. Bonds4

About 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one

5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one (PubChem CID 82012022) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one.

Molecular Properties

Compound Name5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
PubChem CID82012022
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC Name5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CCCc3sc(I)cc32)ccc1=O
InChIInChI=1S/C16H19IN2OS/c1-2-8-19-10-11(6-7-16(19)20)18-13-4-3-5-14-12(13)9-15(17)21-14/h6-7,9-10,13,18H,2-5,8H2,1H3
InChIKeyZVKRXJHOKNIAQC-UHFFFAOYSA-N
XLogP4.41
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one?
The IUPAC name of 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one (CID 82012022) is 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one.
What is the SMILES notation for 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one?
The canonical SMILES for 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one is CCCn1cc(NC2CCCc3sc(I)cc32)ccc1=O.
What is the InChIKey of 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one?
The InChIKey is ZVKRXJHOKNIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2OS/c1-2-8-19-10-11(6-7-16(19)20)18-13-4-3-5-14-12(13)9-15(17)21-14/h6-7,9-10,13,18H,2-5,8H2,1H3.
What are the key properties of 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one?
5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one has a molecular weight of 414.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-propylpyridin-2-one is sourced from PubChem (CID 82012022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).