N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine

C16H21NO2S — CID 115882048

IUPACN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine
SMILESCOc1cccc2cc(C(C)NC3CCCSC3)oc12
InChIInChI=1S/C16H21NO2S/c1-11(17-13-6-4-8-20-10-13)15-9-12-5-3-7-14(18-2)16(12)19-15/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3
InChIKeyABWKIAUUXBOOCP-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.99
Rot. Bonds4

About N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine (PubChem CID 115882048) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine
PubChem CID115882048
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine
SMILESCOc1cccc2cc(C(C)NC3CCCSC3)oc12
InChIInChI=1S/C16H21NO2S/c1-11(17-13-6-4-8-20-10-13)15-9-12-5-3-7-14(18-2)16(12)19-15/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3
InChIKeyABWKIAUUXBOOCP-UHFFFAOYSA-N
XLogP3.99
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]cyclopentanamine
CID 43200727
3-methoxy-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]cyclobutan-1-amine
CID 104584510
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-(cyclohexylmethyl)-1-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 43244143
2-[[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 175069255
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 75427573
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-2-propylcyclopropan-1-amine
CID 103921920
2-ethyl-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]propane-1,3-diol
CID 103935727
3,3,3-trifluoro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63225887
cis-(1S,2R)-N-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51671753
3-(cyclopentylsulfamoyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]benzamide
CID 55588486
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine (CID 115882048) is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine is COc1cccc2cc(C(C)NC3CCCSC3)oc12.
What is the InChIKey of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine?
The InChIKey is ABWKIAUUXBOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-11(17-13-6-4-8-20-10-13)15-9-12-5-3-7-14(18-2)16(12)19-15/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3.
What are the key properties of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine?
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine has a molecular weight of 291.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine is sourced from PubChem (CID 115882048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).