(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

C25H27ClN2O2S — CID 40873390

IUPAC(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1
InChIInChI=1S/C25H27ClN2O2S/c1-4-25(2,3)14-9-10-16-20(13-14)31-24-21(16)23(29)27-22(28-24)19-12-11-18(30-19)15-7-5-6-8-17(15)26/h5-8,11-12,14,22,28H,4,9-10,13H2,1-3H3,(H,27,29)/t14-,22-/m0/s1
InChIKeyIAJALGRFFMPPEY-FPTDNZKUSA-N
MW455.02 g/mol
LogP7.06
Rot. Bonds4

About (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

(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 (PubChem CID 40873390) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40873390
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1
InChIInChI=1S/C25H27ClN2O2S/c1-4-25(2,3)14-9-10-16-20(13-14)31-24-21(16)23(29)27-22(28-24)19-12-11-18(30-19)15-7-5-6-8-17(15)26/h5-8,11-12,14,22,28H,4,9-10,13H2,1-3H3,(H,27,29)/t14-,22-/m0/s1
InChIKeyIAJALGRFFMPPEY-FPTDNZKUSA-N
XLogP7.06
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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,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,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
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
(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
(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
(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,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
(2S,7R)-7-(2-methylbutan-2-yl)-2-(1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280855

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1.
What is the InChIKey of (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?
The InChIKey is IAJALGRFFMPPEY-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-4-25(2,3)14-9-10-16-20(13-14)31-24-21(16)23(29)27-22(28-24)19-12-11-18(30-19)15-7-5-6-8-17(15)26/h5-8,11-12,14,22,28H,4,9-10,13H2,1-3H3,(H,27,29)/t14-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.02 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).