[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

C19H21N3O4S2 — CID 8783797

IUPAC[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)O[C@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
InChIInChI=1S/C19H21N3O4S2/c1-9-4-5-12-13(6-9)28-18-15(12)17(24)20-16(21-18)11(3)26-14(23)7-22-10(2)8-27-19(22)25/h8-9,11H,4-7H2,1-3H3,(H,20,21,24)/t9-,11+/m0/s1
InChIKeyIKADPHBAAJTHCE-GXSJLCMTSA-N
MW419.53 g/mol
LogP2.95
Rot. Bonds4

About [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 8783797) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID8783797
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCc1csc(=O)n1CC(=O)O[C@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
InChIInChI=1S/C19H21N3O4S2/c1-9-4-5-12-13(6-9)28-18-15(12)17(24)20-16(21-18)11(3)26-14(23)7-22-10(2)8-27-19(22)25/h8-9,11H,4-7H2,1-3H3,(H,20,21,24)/t9-,11+/m0/s1
InChIKeyIKADPHBAAJTHCE-GXSJLCMTSA-N
XLogP2.95
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,3-dimethylbutanoate
CID 7950871
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727781
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
CID 7766123
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methylbut-2-enoate
CID 8759994
cis-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11919558
1-O-ethyl 4-O-[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (E)-but-2-enedioate
CID 7766518
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-formylbenzoate
CID 7932717
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-(furan-2-yl)propanoate
CID 7839164
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7539380
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-methyl-2-phenylpropanoate
CID 7790109
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 4-nitrobenzoate
CID 7766370

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 8783797) is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is Cc1csc(=O)n1CC(=O)O[C@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3.
What is the InChIKey of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is IKADPHBAAJTHCE-GXSJLCMTSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-9-4-5-12-13(6-9)28-18-15(12)17(24)20-16(21-18)11(3)26-14(23)7-22-10(2)8-27-19(22)25/h8-9,11H,4-7H2,1-3H3,(H,20,21,24)/t9-,11+/m0/s1.
What are the key properties of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 419.53 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 8783797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).