N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine

C15H15ClN2S3 — CID 112808403

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine
SMILESCc1nc(-c2ccc(CCNCc3ccc(Cl)s3)s2)cs1
InChIInChI=1S/C15H15ClN2S3/c1-10-18-13(9-19-10)14-4-2-11(20-14)6-7-17-8-12-3-5-15(16)21-12/h2-5,9,17H,6-8H2,1H3
InChIKeyJKZDWNRTSHINNA-UHFFFAOYSA-N
MW354.95 g/mol
LogP5.23
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine (PubChem CID 112808403) has the molecular formula C15H15ClN2S3 and a molecular weight of 354.95 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine
PubChem CID112808403
Molecular FormulaC15H15ClN2S3
Molecular Weight354.95 g/mol
Exact Mass354.01
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine
SMILESCc1nc(-c2ccc(CCNCc3ccc(Cl)s3)s2)cs1
InChIInChI=1S/C15H15ClN2S3/c1-10-18-13(9-19-10)14-4-2-11(20-14)6-7-17-8-12-3-5-15(16)21-12/h2-5,9,17H,6-8H2,1H3
InChIKeyJKZDWNRTSHINNA-UHFFFAOYSA-N
XLogP5.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.95
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine (CID 112808403) is N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine is Cc1nc(-c2ccc(CCNCc3ccc(Cl)s3)s2)cs1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine?
The InChIKey is JKZDWNRTSHINNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S3/c1-10-18-13(9-19-10)14-4-2-11(20-14)6-7-17-8-12-3-5-15(16)21-12/h2-5,9,17H,6-8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine has a molecular weight of 354.95 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine is sourced from PubChem (CID 112808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).