(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

C26H29ClN2O2S — CID 40873370

IUPAC(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C26H29ClN2O2S/c1-5-26(3,4)16-8-9-17-21(13-16)32-25-22(17)24(30)28-23(29-25)20-11-10-19(31-20)15-7-6-14(2)18(27)12-15/h6-7,10-12,16,23,29H,5,8-9,13H2,1-4H3,(H,28,30)/t16-,23-/m1/s1
InChIKeyJKWRIUCCBSMEEU-WAIKUNEKSA-N
MW469.05 g/mol
LogP7.37
Rot. Bonds4

About (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

(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 (PubChem CID 40873370) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40873370
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC Name(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1
InChIInChI=1S/C26H29ClN2O2S/c1-5-26(3,4)16-8-9-17-21(13-16)32-25-22(17)24(30)28-23(29-25)20-11-10-19(31-20)15-7-6-14(2)18(27)12-15/h6-7,10-12,16,23,29H,5,8-9,13H2,1-4H3,(H,28,30)/t16-,23-/m1/s1
InChIKeyJKWRIUCCBSMEEU-WAIKUNEKSA-N
XLogP7.37
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc(C)c(Cl)c4)o2)N3)C1.
What is the InChIKey of (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?
The InChIKey is JKWRIUCCBSMEEU-WAIKUNEKSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-5-26(3,4)16-8-9-17-21(13-16)32-25-22(17)24(30)28-23(29-25)20-11-10-19(31-20)15-7-6-14(2)18(27)12-15/h6-7,10-12,16,23,29H,5,8-9,13H2,1-4H3,(H,28,30)/t16-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.05 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40873370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).