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

C24H25Cl3N2O5S — CID 59854700

IUPAC7,7-dichloro-2-(2-chloro-3,4,5-trimethoxyphenyl)-3-(2-methylbutyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCC(C)Cn1c(-c2cc(OC)c(OC)c(OC)c2Cl)nc2sc3c(c2c1=O)CCC(Cl)(Cl)C3=O
InChIInChI=1S/C24H25Cl3N2O5S/c1-6-11(2)10-29-21(13-9-14(32-3)17(33-4)18(34-5)16(13)25)28-22-15(23(29)31)12-7-8-24(26,27)20(30)19(12)35-22/h9,11H,6-8,10H2,1-5H3
InChIKeyCWHQXXIBCKCPOD-UHFFFAOYSA-N
MW559.90 g/mol
LogP6.15
Rot. Bonds7

About 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

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 (PubChem CID 59854700) has the molecular formula C24H25Cl3N2O5S and a molecular weight of 559.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7-dichloro-2-(2-chloro-3,4,5-trimethoxyphenyl)-3-(2-methylbutyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
PubChem CID59854700
Molecular FormulaC24H25Cl3N2O5S
Molecular Weight559.90 g/mol
Exact Mass558.05
IUPAC Name7,7-dichloro-2-(2-chloro-3,4,5-trimethoxyphenyl)-3-(2-methylbutyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCCC(C)Cn1c(-c2cc(OC)c(OC)c(OC)c2Cl)nc2sc3c(c2c1=O)CCC(Cl)(Cl)C3=O
InChIInChI=1S/C24H25Cl3N2O5S/c1-6-11(2)10-29-21(13-9-14(32-3)17(33-4)18(34-5)16(13)25)28-22-15(23(29)31)12-7-8-24(26,27)20(30)19(12)35-22/h9,11H,6-8,10H2,1-5H3
InChIKeyCWHQXXIBCKCPOD-UHFFFAOYSA-N
XLogP6.15
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.90
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Cn1c(-c2cc(OC)c(OC)c(OC)c2Cl)nc2sc3c(c2c1=O)CCC(Cl)(Cl)C3=O.
What is the InChIKey of 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?
The InChIKey is CWHQXXIBCKCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2O5S/c1-6-11(2)10-29-21(13-9-14(32-3)17(33-4)18(34-5)16(13)25)28-22-15(23(29)31)12-7-8-24(26,27)20(30)19(12)35-22/h9,11H,6-8,10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 559.90 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59854700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).