N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine

C14H15Br2NS3 — CID 81260634

IUPACN-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCSC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H15Br2NS3/c1-2-17-13(9-6-12(15)20-14(9)16)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3
InChIKeyGILWDSAEPLQAGG-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.82
Rot. Bonds4

About N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine (PubChem CID 81260634) has the molecular formula C14H15Br2NS3 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
PubChem CID81260634
Molecular FormulaC14H15Br2NS3
Molecular Weight453.29 g/mol
Exact Mass450.87
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCSC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H15Br2NS3/c1-2-17-13(9-6-12(15)20-14(9)16)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3
InChIKeyGILWDSAEPLQAGG-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43493157
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852042
N-[cyclohexen-1-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81261896
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105023233
1-(5-bromothiophen-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 81261725
(5-bromo-2-methylthiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 81260640
1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81266374
[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(2,4,5-trimethylphenyl)methyl]hydrazine
CID 105312835
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl(oxan-4-yl)methyl]ethanamine
CID 115856026
1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 81266356

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine (CID 81260634) is N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine is CCNC(c1cc2c(s1)CCSC2)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine?
The InChIKey is GILWDSAEPLQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NS3/c1-2-17-13(9-6-12(15)20-14(9)16)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine has a molecular weight of 453.29 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine is sourced from PubChem (CID 81260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).