(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

C24H25ClN2O2S — CID 27523758

IUPAC(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
SMILESCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1
InChIInChI=1S/C24H25ClN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28)/t14-,21-/m0/s1
InChIKeySFVPUTHNERPBEZ-QKKBWIMNSA-N
MW441.00 g/mol
LogP6.67
Rot. Bonds2

About (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

(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 (PubChem CID 27523758) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27523758
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name(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
SMILESCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1
InChIInChI=1S/C24H25ClN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28)/t14-,21-/m0/s1
InChIKeySFVPUTHNERPBEZ-QKKBWIMNSA-N
XLogP6.67
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
(2R,7S)-7-tert-butyl-2-(5-methylfuran-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7013660
(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
(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)-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
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
(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-tert-butyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3263547
(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)-7-tert-butyl-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 679132
7-tert-butyl-2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17077587

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc(Cl)cc4)o2)N3)C1.
What is the InChIKey of (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?
The InChIKey is SFVPUTHNERPBEZ-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-24(2,3)14-6-9-16-19(12-14)30-23-20(16)22(28)26-21(27-23)18-11-10-17(29-18)13-4-7-15(25)8-5-13/h4-5,7-8,10-11,14,21,27H,6,9,12H2,1-3H3,(H,26,28)/t14-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.00 g/mol, XLogP of 6.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27523758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).