N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H19NOS — CID 62841258

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cc2ccccc2o1
InChIInChI=1S/C18H19NOS/c1-12(17-11-13-5-2-3-7-16(13)20-17)19-15-6-4-8-18-14(15)9-10-21-18/h2-3,5,7,9-12,15,19H,4,6,8H2,1H3
InChIKeyYXMRLXNEZYPCAP-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.22
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841258) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841258
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cc2ccccc2o1
InChIInChI=1S/C18H19NOS/c1-12(17-11-13-5-2-3-7-16(13)20-17)19-15-6-4-8-18-14(15)9-10-21-18/h2-3,5,7,9-12,15,19H,4,6,8H2,1H3
InChIKeyYXMRLXNEZYPCAP-UHFFFAOYSA-N
XLogP5.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
N-[1-(1-benzofuran-2-yl)ethyl]cyclopropanamine
CID 18071242
N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
methyl 5-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]furan-2-carboxylate
CID 103249506
N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840259
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841595
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841258) is N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sccc21)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is YXMRLXNEZYPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-12(17-11-13-5-2-3-7-16(13)20-17)19-15-6-4-8-18-14(15)9-10-21-18/h2-3,5,7,9-12,15,19H,4,6,8H2,1H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 297.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).