7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

C23H25BrN2O5S — CID 59854655

IUPAC7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(Br)C3=O
InChIInChI=1S/C23H25BrN2O5S/c1-5-6-9-26-21(12-10-15(29-2)19(31-4)16(11-12)30-3)25-22-17(23(26)28)13-7-8-14(24)18(27)20(13)32-22/h10-11,14H,5-9H2,1-4H3
InChIKeyURGADRBPWPPKMY-UHFFFAOYSA-N
MW521.43 g/mol
LogP4.84
Rot. Bonds7

About 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (PubChem CID 59854655) has the molecular formula C23H25BrN2O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
PubChem CID59854655
Molecular FormulaC23H25BrN2O5S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Name7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(Br)C3=O
InChIInChI=1S/C23H25BrN2O5S/c1-5-6-9-26-21(12-10-15(29-2)19(31-4)16(11-12)30-3)25-22-17(23(26)28)13-7-8-14(24)18(27)20(13)32-22/h10-11,14H,5-9H2,1-4H3
InChIKeyURGADRBPWPPKMY-UHFFFAOYSA-N
XLogP4.84
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854641
3-benzyl-2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854662
3-benzyl-8-ethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbaldehyde
CID 59854778
2-(7-bromo-4,8-dioxo-2-thiophen-2-yl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl thiophene-2-carboxylate
CID 59854694
2-(2-bromo-3-hydroxy-4,5-dimethoxyphenyl)-3-butyl-8-(hydroxymethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 87617310
7,7-dichloro-2-(2-chloro-3,4,5-trimethoxyphenyl)-3-(2-methylbutyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854700
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
3-butyl-2-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-one
CID 45029222
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
3-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530598
CID 89028469
CID 89028469

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The IUPAC name of 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (CID 59854655) is 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.
What is the SMILES notation for 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The canonical SMILES for 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(Br)C3=O.
What is the InChIKey of 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The InChIKey is URGADRBPWPPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5S/c1-5-6-9-26-21(12-10-15(29-2)19(31-4)16(11-12)30-3)25-22-17(23(26)28)13-7-8-14(24)18(27)20(13)32-22/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione has a molecular weight of 521.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-butyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is sourced from PubChem (CID 59854655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).