(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C20H19ClN4O2S — CID 39079076

IUPAC(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@H](C(=O)N/N=C/c1cccc(Cl)c1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H19ClN4O2S/c1-12(18(26)24-23-10-13-5-4-6-14(21)9-13)25-11-22-19-17(20(25)27)15-7-2-3-8-16(15)28-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,26)/b23-10+/t12-/m1/s1
InChIKeyPDLLBXGBSCLZCX-BCFXSHNWSA-N
MW414.92 g/mol
LogP3.70
Rot. Bonds4

About (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 39079076) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID39079076
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@H](C(=O)N/N=C/c1cccc(Cl)c1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H19ClN4O2S/c1-12(18(26)24-23-10-13-5-4-6-14(21)9-13)25-11-22-19-17(20(25)27)15-7-2-3-8-16(15)28-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,26)/b23-10+/t12-/m1/s1
InChIKeyPDLLBXGBSCLZCX-BCFXSHNWSA-N
XLogP3.70
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
(2S)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007444
N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 3476371
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 4577700
(2S)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39079078
(2R)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 6864007
(2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1193554
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 7905228
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
(2S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451820
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412625

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 39079076) is (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is C[C@H](C(=O)N/N=C/c1cccc(Cl)c1)n1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PDLLBXGBSCLZCX-BCFXSHNWSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-12(18(26)24-23-10-13-5-4-6-14(21)9-13)25-11-22-19-17(20(25)27)15-7-2-3-8-16(15)28-19/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,26)/b23-10+/t12-/m1/s1.
What are the key properties of (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
(2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 414.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 39079076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).