3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one

C13H12BrN3OS2 — CID 62562447

IUPAC3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCc1cc(Br)cs1
InChIInChI=1S/C13H12BrN3OS2/c14-9-5-10(20-7-9)6-15-2-3-17-8-16-12-11(13(17)18)1-4-19-12/h1,4-5,7-8,15H,2-3,6H2
InChIKeyPMWYPWDPKPWXRO-UHFFFAOYSA-N
MW370.30 g/mol
LogP3.07
Rot. Bonds5

About 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 62562447) has the molecular formula C13H12BrN3OS2 and a molecular weight of 370.30 g/mol. Its IUPAC name is 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID62562447
Molecular FormulaC13H12BrN3OS2
Molecular Weight370.30 g/mol
Exact Mass368.96
IUPAC Name3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCc1cc(Br)cs1
InChIInChI=1S/C13H12BrN3OS2/c14-9-5-10(20-7-9)6-15-2-3-17-8-16-12-11(13(17)18)1-4-19-12/h1,4-5,7-8,15H,2-3,6H2
InChIKeyPMWYPWDPKPWXRO-UHFFFAOYSA-N
XLogP3.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564362
3-[2-(cyclopropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 61386927
3-[2-(3-ethoxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563166
3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564708
3-[2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563677
5-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104735465
(4-bromophenyl) 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 24592470
3-[2-(3-aminopyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 63316363
3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39746239
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 103350053
2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
CID 39755774
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one (CID 62562447) is 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1CCNCc1cc(Br)cs1.
What is the InChIKey of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PMWYPWDPKPWXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS2/c14-9-5-10(20-7-9)6-15-2-3-17-8-16-12-11(13(17)18)1-4-19-12/h1,4-5,7-8,15H,2-3,6H2.
What are the key properties of 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 370.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62562447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).