(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide

C26H25N3O4S — CID 169265148

IUPAC(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C/C=C/C(=O)N(C)C)c(C2CC2)c1
InChIInChI=1S/C26H25N3O4S/c1-28(2)21(31)8-5-13-29-24(17-12-11-16(33-3)14-19(17)15-9-10-15)27-25-22(26(29)32)18-6-4-7-20(30)23(18)34-25/h4-8,11-12,14-15,30H,9-10,13H2,1-3H3/b8-5+
InChIKeyJBHMJVJCYCWXQQ-VMPITWQZSA-N
MW475.57 g/mol
LogP4.51
Rot. Bonds6

About (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide

(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide (PubChem CID 169265148) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide
PubChem CID169265148
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C/C=C/C(=O)N(C)C)c(C2CC2)c1
InChIInChI=1S/C26H25N3O4S/c1-28(2)21(31)8-5-13-29-24(17-12-11-16(33-3)14-19(17)15-9-10-15)27-25-22(26(29)32)18-6-4-7-20(30)23(18)34-25/h4-8,11-12,14-15,30H,9-10,13H2,1-3H3/b8-5+
InChIKeyJBHMJVJCYCWXQQ-VMPITWQZSA-N
XLogP4.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide (CID 169265148) is (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C/C=C/C(=O)N(C)C)c(C2CC2)c1.
What is the InChIKey of (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide?
The InChIKey is JBHMJVJCYCWXQQ-VMPITWQZSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-28(2)21(31)8-5-13-29-24(17-12-11-16(33-3)14-19(17)15-9-10-15)27-25-22(26(29)32)18-6-4-7-20(30)23(18)34-25/h4-8,11-12,14-15,30H,9-10,13H2,1-3H3/b8-5+.
What are the key properties of (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide?
(E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 169265148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).