N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine

C13H12ClNOS — CID 114415106

IUPACN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClNOS/c1-3-9(2)15-13(10-5-4-8-16-10)11-6-7-12(14)17-11/h1,4-9,13,15H,2H3
InChIKeyHZHQVCHDKJEPNW-UHFFFAOYSA-N
MW265.76 g/mol
LogP3.70
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine

N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine (PubChem CID 114415106) has the molecular formula C13H12ClNOS and a molecular weight of 265.76 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine
PubChem CID114415106
Molecular FormulaC13H12ClNOS
Molecular Weight265.76 g/mol
Exact Mass265.03
IUPAC NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClNOS/c1-3-9(2)15-13(10-5-4-8-16-10)11-6-7-12(14)17-11/h1,4-9,13,15H,2H3
InChIKeyHZHQVCHDKJEPNW-UHFFFAOYSA-N
XLogP3.70
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]pent-1-yn-3-amine
CID 114160682
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]propanamide
CID 43777111
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine
CID 43778058
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]hexan-3-amine
CID 62117806
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methylbutan-1-amine
CID 62694537
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104759481
3,5-dichloro-N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]aniline
CID 43760360
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-N-propan-2-ylacetamide
CID 43777895
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]cyclopentanamine
CID 43756508
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]octan-1-amine
CID 115566785
1-(5-chlorothiophen-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 106009564
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-ethylaniline
CID 43764328

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine (CID 114415106) is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine is C#CC(C)NC(c1ccco1)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine?
The InChIKey is HZHQVCHDKJEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-3-9(2)15-13(10-5-4-8-16-10)11-6-7-12(14)17-11/h1,4-9,13,15H,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine?
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine has a molecular weight of 265.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).