[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium

C30H28F2N5O4S+ — CID 173149936

IUPAC[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2C[NH+](C)C)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C30H27F2N5O4S/c1-35(2)16-22-25-27(38)37(20-8-5-4-6-9-20)30(40)36(17-21-23(31)10-7-11-24(21)32)28(25)42-26(22)18-12-14-19(15-13-18)33-29(39)34-41-3/h4-15H,16-17H2,1-3H3,(H2,33,34,39)/p+1
InChIKeyHJCIVOIQKJISJU-UHFFFAOYSA-O
MW592.65 g/mol
LogP3.53
Rot. Bonds8

About [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium

[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium (PubChem CID 173149936) has the molecular formula C30H28F2N5O4S+ and a molecular weight of 592.65 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
PubChem CID173149936
Molecular FormulaC30H28F2N5O4S+
Molecular Weight592.65 g/mol
Exact Mass592.18
IUPAC Name[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2C[NH+](C)C)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C30H27F2N5O4S/c1-35(2)16-22-25-27(38)37(20-8-5-4-6-9-20)30(40)36(17-21-23(31)10-7-11-24(21)32)28(25)42-26(22)18-12-14-19(15-13-18)33-29(39)34-41-3/h4-15H,16-17H2,1-3H3,(H2,33,34,39)/p+1
InChIKeyHJCIVOIQKJISJU-UHFFFAOYSA-O
XLogP3.53
TPSA98.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium?
The IUPAC name of [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium (CID 173149936) is [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium.
What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium?
The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium is CONC(=O)Nc1ccc(-c2sc3c(c2C[NH+](C)C)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium?
The InChIKey is HJCIVOIQKJISJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27F2N5O4S/c1-35(2)16-22-25-27(38)37(20-8-5-4-6-9-20)30(40)36(17-21-23(31)10-7-11-24(21)32)28(25)42-26(22)18-12-14-19(15-13-18)33-29(39)34-41-3/h4-15H,16-17H2,1-3H3,(H2,33,34,39)/p+1.
What are the key properties of [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium?
[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium has a molecular weight of 592.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium is sourced from PubChem (CID 173149936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).