3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine

C21H29BrClN3S2 — CID 170644260

IUPAC3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine
SMILESCC.CC1CCCC(N)C1.Clc1cc(NCc2cccs2)c2scc(Br)c2n1
InChIInChI=1S/C12H8BrClN2S2.C7H15N.C2H6/c13-8-6-18-12-9(4-10(14)16-11(8)12)15-5-7-2-1-3-17-7;1-6-3-2-4-7(8)5-6;1-2/h1-4,6H,5H2,(H,15,16);6-7H,2-5,8H2,1H3;1-2H3
InChIKeyXHJKOCAMZJOEIX-UHFFFAOYSA-N
MW502.98 g/mol
LogP7.94
Rot. Bonds3

About 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine

3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine (PubChem CID 170644260) has the molecular formula C21H29BrClN3S2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine
PubChem CID170644260
Molecular FormulaC21H29BrClN3S2
Molecular Weight502.98 g/mol
Exact Mass501.07
IUPAC Name3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine
SMILESCC.CC1CCCC(N)C1.Clc1cc(NCc2cccs2)c2scc(Br)c2n1
InChIInChI=1S/C12H8BrClN2S2.C7H15N.C2H6/c13-8-6-18-12-9(4-10(14)16-11(8)12)15-5-7-2-1-3-17-7;1-6-3-2-4-7(8)5-6;1-2/h1-4,6H,5H2,(H,15,16);6-7H,2-5,8H2,1H3;1-2H3
InChIKeyXHJKOCAMZJOEIX-UHFFFAOYSA-N
XLogP7.94
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?
The IUPAC name of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine (CID 170644260) is 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine.
What is the SMILES notation for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?
The canonical SMILES for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine is CC.CC1CCCC(N)C1.Clc1cc(NCc2cccs2)c2scc(Br)c2n1.
What is the InChIKey of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?
The InChIKey is XHJKOCAMZJOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2S2.C7H15N.C2H6/c13-8-6-18-12-9(4-10(14)16-11(8)12)15-5-7-2-1-3-17-7;1-6-3-2-4-7(8)5-6;1-2/h1-4,6H,5H2,(H,15,16);6-7H,2-5,8H2,1H3;1-2H3.
What are the key properties of 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine?
3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine has a molecular weight of 502.98 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane;3-methylcyclohexan-1-amine is sourced from PubChem (CID 170644260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).