(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H24ClN3OS2 — CID 2594472

IUPAC(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C25H24ClN3OS2/c1-14-8-10-18-21(12-14)32-25-22(18)24(30)28-23(29-25)15(2)27-19-13-16(26)9-11-20(19)31-17-6-4-3-5-7-17/h3-7,9,11,13-15,27H,8,10,12H2,1-2H3,(H,28,29,30)/t14-,15-/m1/s1
InChIKeyLYTFVSLPTLZLFU-HUUCEWRRSA-N
MW482.07 g/mol
LogP7.09
Rot. Bonds5

About (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2594472) has the molecular formula C25H24ClN3OS2 and a molecular weight of 482.07 g/mol. Its IUPAC name is (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2594472
Molecular FormulaC25H24ClN3OS2
Molecular Weight482.07 g/mol
Exact Mass481.10
IUPAC Name(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C25H24ClN3OS2/c1-14-8-10-18-21(12-14)32-25-22(18)24(30)28-23(29-25)15(2)27-19-13-16(26)9-11-20(19)31-17-6-4-3-5-7-17/h3-7,9,11,13-15,27H,8,10,12H2,1-2H3,(H,28,29,30)/t14-,15-/m1/s1
InChIKeyLYTFVSLPTLZLFU-HUUCEWRRSA-N
XLogP7.09
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9023005
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
(7R)-7-methyl-2-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8967674
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403
2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24687614
(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586144
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
2-[1-(1-benzyltetrazol-5-yl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24523123
7-methyl-2-(3-phenylpropylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411334
2-[1-(4-benzoylpiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16583016

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2594472) is (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3nc([C@@H](C)Nc4cc(Cl)ccc4Sc4ccccc4)[nH]c(=O)c23)C1.
What is the InChIKey of (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LYTFVSLPTLZLFU-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H24ClN3OS2/c1-14-8-10-18-21(12-14)32-25-22(18)24(30)28-23(29-25)15(2)27-19-13-16(26)9-11-20(19)31-17-6-4-3-5-7-17/h3-7,9,11,13-15,27H,8,10,12H2,1-2H3,(H,28,29,30)/t14-,15-/m1/s1.
What are the key properties of (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.07 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(1R)-1-(5-chloro-2-phenylsulfanylanilino)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2594472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).