2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H26Cl2N2O2S — CID 3511136

IUPAC2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C25H26Cl2N2O2S/c1-4-25(2,3)14-5-6-17-20(11-14)32-24-21(17)23(30)28-22(29-24)19-8-7-18(31-19)13-9-15(26)12-16(27)10-13/h7-10,12,14,22,29H,4-6,11H2,1-3H3,(H,28,30)
InChIKeyDVZYIMFZBBYEOZ-UHFFFAOYSA-N
MW489.47 g/mol
LogP7.71
Rot. Bonds4

About 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3511136) has the molecular formula C25H26Cl2N2O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3511136
Molecular FormulaC25H26Cl2N2O2S
Molecular Weight489.47 g/mol
Exact Mass488.11
IUPAC Name2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1
InChIInChI=1S/C25H26Cl2N2O2S/c1-4-25(2,3)14-5-6-17-20(11-14)32-24-21(17)23(30)28-22(29-24)19-8-7-18(31-19)13-9-15(26)12-16(27)10-13/h7-10,12,14,22,29H,4-6,11H2,1-3H3,(H,28,30)
InChIKeyDVZYIMFZBBYEOZ-UHFFFAOYSA-N
XLogP7.71
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(2R,7R)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873370
(2S,7S)-2-[5-(2-chlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873390
(2R,7R)-2-[5-(2-chlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873394
(2S,7S)-7-tert-butyl-2-[5-(4-chlorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27523758
(2R,7R)-2-[5-(2-fluorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40874226
7-(2-methylbutan-2-yl)-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4317843
7-tert-butyl-2-[5-(4-fluorophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3696780
(5S)-5-[5-(3,5-dichlorophenyl)furan-2-yl]-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26875958
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
(2R,7S)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276302
(2R,7R)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276301
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3511136) is 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cc(Cl)cc(Cl)c4)o2)N3)C1.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DVZYIMFZBBYEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2S/c1-4-25(2,3)14-5-6-17-20(11-14)32-24-21(17)23(30)28-22(29-24)19-8-7-18(31-19)13-9-15(26)12-16(27)10-13/h7-10,12,14,22,29H,4-6,11H2,1-3H3,(H,28,30).
What are the key properties of 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 489.47 g/mol, XLogP of 7.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)furan-2-yl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3511136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).