1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one

C18H16BrN5O2S2 — CID 54454774

IUPAC1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(C(=O)C=Cc4cc(Br)cs4)CC3=O)sc12
InChIInChI=1S/C18H16BrN5O2S2/c19-11-5-12(27-9-11)1-2-15(25)24-4-3-23(16(26)8-24)7-13-6-14-17(28-13)18(20)22-10-21-14/h1-2,5-6,9-10H,3-4,7-8H2,(H2,20,21,22)
InChIKeyWXKMOWPYULQBMB-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.98
Rot. Bonds4

About 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one

1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one (PubChem CID 54454774) has the molecular formula C18H16BrN5O2S2 and a molecular weight of 478.40 g/mol. Its IUPAC name is 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one
PubChem CID54454774
Molecular FormulaC18H16BrN5O2S2
Molecular Weight478.40 g/mol
Exact Mass476.99
IUPAC Name1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(C(=O)C=Cc4cc(Br)cs4)CC3=O)sc12
InChIInChI=1S/C18H16BrN5O2S2/c19-11-5-12(27-9-11)1-2-15(25)24-4-3-23(16(26)8-24)7-13-6-14-17(28-13)18(20)22-10-21-14/h1-2,5-6,9-10H,3-4,7-8H2,(H2,20,21,22)
InChIKeyWXKMOWPYULQBMB-UHFFFAOYSA-N
XLogP2.98
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647089
1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049
1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde
CID 174461051
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide;2,2,2-trifluoroacetic acid
CID 158398293
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 139904197
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
4-[2-(4-aminoquinazolin-7-yl)ethyl]-N-(4-bromophenyl)-3-oxopiperazine-1-carboxamide
CID 67109328

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one (CID 54454774) is 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(C(=O)C=Cc4cc(Br)cs4)CC3=O)sc12.
What is the InChIKey of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one?
The InChIKey is WXKMOWPYULQBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S2/c19-11-5-12(27-9-11)1-2-15(25)24-4-3-23(16(26)8-24)7-13-6-14-17(28-13)18(20)22-10-21-14/h1-2,5-6,9-10H,3-4,7-8H2,(H2,20,21,22).
What are the key properties of 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one?
1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one has a molecular weight of 478.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminothieno[3,2-d]pyrimidin-6-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 54454774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).