(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H31ClN2O2S — CID 40873405

IUPAC(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C28H31ClN2O2S/c1-4-28(2,3)19-11-14-21-23(15-19)34-27-24(21)26(32)30-25(31-27)17-9-12-20(13-10-17)33-16-18-7-5-6-8-22(18)29/h5-10,12-13,19,25,31H,4,11,14-16H2,1-3H3,(H,30,32)/t19-,25-/m1/s1
InChIKeyXHSCKKVYEALVMC-KBMIEXCESA-N
MW495.09 g/mol
LogP7.38
Rot. Bonds6

About (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40873405) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID40873405
Molecular FormulaC28H31ClN2O2S
Molecular Weight495.09 g/mol
Exact Mass494.18
IUPAC Name(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C28H31ClN2O2S/c1-4-28(2,3)19-11-14-21-23(15-19)34-27-24(21)26(32)30-25(31-27)17-9-12-20(13-10-17)33-16-18-7-5-6-8-22(18)29/h5-10,12-13,19,25,31H,4,11,14-16H2,1-3H3,(H,30,32)/t19-,25-/m1/s1
InChIKeyXHSCKKVYEALVMC-KBMIEXCESA-N
XLogP7.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40873405) is (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-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-[4-[(2-chlorophenyl)methoxy]phenyl]-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(OCc4ccccc4Cl)cc2)N3)C1.
What is the InChIKey of (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XHSCKKVYEALVMC-KBMIEXCESA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-4-28(2,3)19-11-14-21-23(15-19)34-27-24(21)26(32)30-25(31-27)17-9-12-20(13-10-17)33-16-18-7-5-6-8-22(18)29/h5-10,12-13,19,25,31H,4,11,14-16H2,1-3H3,(H,30,32)/t19-,25-/m1/s1.
What are the key properties of (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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 495.09 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-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 40873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).