4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

C17H18ClIN2OS — CID 55686900

IUPAC4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc(Cl)cc1I
InChIInChI=1S/C17H18ClIN2OS/c18-12-5-6-13(14(19)10-12)17(22)20-11-15(16-4-3-9-23-16)21-7-1-2-8-21/h3-6,9-10,15H,1-2,7-8,11H2,(H,20,22)
InChIKeyKDDHRFFCCLYWQQ-UHFFFAOYSA-N
MW460.77 g/mol
LogP4.57
Rot. Bonds5

About 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (PubChem CID 55686900) has the molecular formula C17H18ClIN2OS and a molecular weight of 460.77 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
PubChem CID55686900
Molecular FormulaC17H18ClIN2OS
Molecular Weight460.77 g/mol
Exact Mass459.99
IUPAC Name4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc(Cl)cc1I
InChIInChI=1S/C17H18ClIN2OS/c18-12-5-6-13(14(19)10-12)17(22)20-11-15(16-4-3-9-23-16)21-7-1-2-8-21/h3-6,9-10,15H,1-2,7-8,11H2,(H,20,22)
InChIKeyKDDHRFFCCLYWQQ-UHFFFAOYSA-N
XLogP4.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.77
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34951917
4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
6-chloro-2-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]quinoline-3-carboxamide
CID 39987741
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 86917672
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
5-chloro-2-fluoro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18148637
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
CID 52984654
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (CID 55686900) is 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is O=C(NCC(c1cccs1)N1CCCC1)c1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The InChIKey is KDDHRFFCCLYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClIN2OS/c18-12-5-6-13(14(19)10-12)17(22)20-11-15(16-4-3-9-23-16)21-7-1-2-8-21/h3-6,9-10,15H,1-2,7-8,11H2,(H,20,22).
What are the key properties of 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide has a molecular weight of 460.77 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 55686900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).