(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one

C18H16BrN3OS — CID 71190976

IUPAC(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one
SMILESC=c1sc2c(=O)n(-c3ccc(Br)cc3)cnc2/c1=C(/C=C\C)NC
InChIInChI=1S/C18H16BrN3OS/c1-4-5-14(20-3)15-11(2)24-17-16(15)21-10-22(18(17)23)13-8-6-12(19)7-9-13/h4-10,20H,2H2,1,3H3/b5-4-,15-14-
InChIKeyJHLOECSVXLATEW-ILNSDTRDSA-N
MW402.32 g/mol
LogP2.52
Rot. Bonds3

About (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one

(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one (PubChem CID 71190976) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one
PubChem CID71190976
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one
SMILESC=c1sc2c(=O)n(-c3ccc(Br)cc3)cnc2/c1=C(/C=C\C)NC
InChIInChI=1S/C18H16BrN3OS/c1-4-5-14(20-3)15-11(2)24-17-16(15)21-10-22(18(17)23)13-8-6-12(19)7-9-13/h4-10,20H,2H2,1,3H3/b5-4-,15-14-
InChIKeyJHLOECSVXLATEW-ILNSDTRDSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one?
The IUPAC name of (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one (CID 71190976) is (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one is C=c1sc2c(=O)n(-c3ccc(Br)cc3)cnc2/c1=C(/C=C\C)NC.
What is the InChIKey of (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one?
The InChIKey is JHLOECSVXLATEW-ILNSDTRDSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-4-5-14(20-3)15-11(2)24-17-16(15)21-10-22(18(17)23)13-8-6-12(19)7-9-13/h4-10,20H,2H2,1,3H3/b5-4-,15-14-.
What are the key properties of (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one?
(7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one has a molecular weight of 402.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(4-bromophenyl)-7-[(Z)-1-(methylamino)but-2-enylidene]-6-methylidenethieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71190976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).