N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

C15H23IN2OS — CID 82689664

IUPACN-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESCCC(C)NC(=O)CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H23IN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyZBWUCIQMPYDTPV-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.62
Rot. Bonds6

About N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (PubChem CID 82689664) has the molecular formula C15H23IN2OS and a molecular weight of 406.33 g/mol. Its IUPAC name is N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
PubChem CID82689664
Molecular FormulaC15H23IN2OS
Molecular Weight406.33 g/mol
Exact Mass406.06
IUPAC NameN-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESCCC(C)NC(=O)CCNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H23IN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyZBWUCIQMPYDTPV-UHFFFAOYSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (CID 82689664) is N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is CCC(C)NC(=O)CCNC1CCCc2sc(I)cc21.
What is the InChIKey of N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The InChIKey is ZBWUCIQMPYDTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2OS/c1-3-10(2)18-15(19)7-8-17-12-5-4-6-13-11(12)9-14(16)20-13/h9-10,12,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide has a molecular weight of 406.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is sourced from PubChem (CID 82689664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).