N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H18N2S — CID 63445840

IUPACN-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc(NC2CCCc3sccc32)cc(-n2cccc2)c1
InChIInChI=1S/C18H18N2S/c1-2-11-20(10-1)15-6-3-5-14(13-15)19-17-7-4-8-18-16(17)9-12-21-18/h1-3,5-6,9-13,17,19H,4,7-8H2
InChIKeyOUOCJHCHQZHVEK-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.03
Rot. Bonds3

About N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 63445840) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID63445840
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC NameN-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc(NC2CCCc3sccc32)cc(-n2cccc2)c1
InChIInChI=1S/C18H18N2S/c1-2-11-20(10-1)15-6-3-5-14(13-15)19-17-7-4-8-18-16(17)9-12-21-18/h1-3,5-6,9-13,17,19H,4,7-8H2
InChIKeyOUOCJHCHQZHVEK-UHFFFAOYSA-N
XLogP5.03
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 63445840) is N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is c1cc(NC2CCCc3sccc32)cc(-n2cccc2)c1.
What is the InChIKey of N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OUOCJHCHQZHVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-11-20(10-1)15-6-3-5-14(13-15)19-17-7-4-8-18-16(17)9-12-21-18/h1-3,5-6,9-13,17,19H,4,7-8H2.
What are the key properties of N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 294.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrol-1-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 63445840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).