(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H17N3OS3 — CID 8750487

IUPAC(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(Cc4csc(-c5ccsc5)n4)c(=O)c23)C1
InChIInChI=1S/C19H17N3OS3/c1-11-2-3-14-15(6-11)26-18-16(14)19(23)22(10-20-18)7-13-9-25-17(21-13)12-4-5-24-8-12/h4-5,8-11H,2-3,6-7H2,1H3/t11-/m0/s1
InChIKeyAMPRDQIXLQKIJW-NSHDSACASA-N
MW399.57 g/mol
LogP4.82
Rot. Bonds3

About (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8750487) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8750487
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC Name(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(Cc4csc(-c5ccsc5)n4)c(=O)c23)C1
InChIInChI=1S/C19H17N3OS3/c1-11-2-3-14-15(6-11)26-18-16(14)19(23)22(10-20-18)7-13-9-25-17(21-13)12-4-5-24-8-12/h4-5,8-11H,2-3,6-7H2,1H3/t11-/m0/s1
InChIKeyAMPRDQIXLQKIJW-NSHDSACASA-N
XLogP4.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55578168
(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 38848905
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
2-[4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 43032702
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39733120
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46529327
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8750487) is (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3ncn(Cc4csc(-c5ccsc5)n4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AMPRDQIXLQKIJW-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-11-2-3-14-15(6-11)26-18-16(14)19(23)22(10-20-18)7-13-9-25-17(21-13)12-4-5-24-8-12/h4-5,8-11H,2-3,6-7H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 399.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8750487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).