N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C15H15ClFNS2 — CID 43685545

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClFNS2/c1-9(13-4-5-15(16)20-13)18-12-6-7-19-14-3-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3
InChIKeyRAKQIHGRQASQEZ-UHFFFAOYSA-N
MW327.88 g/mol
LogP5.43
Rot. Bonds3

About N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43685545) has the molecular formula C15H15ClFNS2 and a molecular weight of 327.88 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43685545
Molecular FormulaC15H15ClFNS2
Molecular Weight327.88 g/mol
Exact Mass327.03
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClFNS2/c1-9(13-4-5-15(16)20-13)18-12-6-7-19-14-3-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3
InChIKeyRAKQIHGRQASQEZ-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 115708438
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106757186
4-[(1S)-1-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 97314700
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 43685544
6-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43685522
N-[1-(5-chlorothiophen-2-yl)ethyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79230486
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]cyclobutanamine
CID 130718926
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 43230782
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43685545) is N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(F)cc21)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RAKQIHGRQASQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNS2/c1-9(13-4-5-15(16)20-13)18-12-6-7-19-14-3-2-10(17)8-11(12)14/h2-5,8-9,12,18H,6-7H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 327.88 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43685545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).