2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

C19H19N5O2S — CID 6976003

IUPAC2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C\c4cccnc4)c(=O)c23)C1
InChIInChI=1S/C19H19N5O2S/c1-12-4-5-14-15(7-12)27-18-17(14)19(26)24(11-21-18)10-16(25)23-22-9-13-3-2-6-20-8-13/h2-3,6,8-9,11-12H,4-5,7,10H2,1H3,(H,23,25)/b22-9-/t12-/m1/s1
InChIKeyZODDJGLPWYTZNT-PIDKYCEWSA-N
MW381.46 g/mol
LogP2.13
Rot. Bonds4

About 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 6976003) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID6976003
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESC[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C\c4cccnc4)c(=O)c23)C1
InChIInChI=1S/C19H19N5O2S/c1-12-4-5-14-15(7-12)27-18-17(14)19(26)24(11-21-18)10-16(25)23-22-9-13-3-2-6-20-8-13/h2-3,6,8-9,11-12H,4-5,7,10H2,1H3,(H,23,25)/b22-9-/t12-/m1/s1
InChIKeyZODDJGLPWYTZNT-PIDKYCEWSA-N
XLogP2.13
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 2790941
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1187504
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4150592
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5436536
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150476
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135750520
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5451445
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6283890
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 3262369
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4766675
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150480

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (CID 6976003) is 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C\c4cccnc4)c(=O)c23)C1.
What is the InChIKey of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is ZODDJGLPWYTZNT-PIDKYCEWSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-4-5-14-15(7-12)27-18-17(14)19(26)24(11-21-18)10-16(25)23-22-9-13-3-2-6-20-8-13/h2-3,6,8-9,11-12H,4-5,7,10H2,1H3,(H,23,25)/b22-9-/t12-/m1/s1.
What are the key properties of 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 6976003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).