N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine

C16H16ClNS2 — CID 63455663

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNS2/c1-11(8-12-6-7-19-10-12)18-9-15-16(17)13-4-2-3-5-14(13)20-15/h2-7,10-11,18H,8-9H2,1H3
InChIKeyNIOQYWGZHWCIEM-UHFFFAOYSA-N
MW321.90 g/mol
LogP5.34
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 63455663) has the molecular formula C16H16ClNS2 and a molecular weight of 321.90 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID63455663
Molecular FormulaC16H16ClNS2
Molecular Weight321.90 g/mol
Exact Mass321.04
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNS2/c1-11(8-12-6-7-19-10-12)18-9-15-16(17)13-4-2-3-5-14(13)20-15/h2-7,10-11,18H,8-9H2,1H3
InChIKeyNIOQYWGZHWCIEM-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 64539318
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 56808698
N-[(5-phenylthiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63453731
1-thiophen-3-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61222092
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54952882
N-[(1-methylbenzimidazol-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63001491
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224120
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494556

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 63455663) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine is CC(Cc1ccsc1)NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is NIOQYWGZHWCIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNS2/c1-11(8-12-6-7-19-10-12)18-9-15-16(17)13-4-2-3-5-14(13)20-15/h2-7,10-11,18H,8-9H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 321.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 63455663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).