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

C20H19N5O4S — CID 3476371

IUPACN-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)NN=Cc1ccc([N+](=O)[O-])cc1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H19N5O4S/c1-12(18(26)23-22-10-13-6-8-14(9-7-13)25(28)29)24-11-21-19-17(20(24)27)15-4-2-3-5-16(15)30-19/h6-12H,2-5H2,1H3,(H,23,26)
InChIKeyYYIBAMOEOYBUHH-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.96
Rot. Bonds5

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

N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 3476371) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID3476371
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)NN=Cc1ccc([N+](=O)[O-])cc1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H19N5O4S/c1-12(18(26)23-22-10-13-6-8-14(9-7-13)25(28)29)24-11-21-19-17(20(24)27)15-4-2-3-5-16(15)30-19/h6-12H,2-5H2,1H3,(H,23,26)
InChIKeyYYIBAMOEOYBUHH-UHFFFAOYSA-N
XLogP2.96
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 7905253
(2S)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 6561368
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
(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
(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
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-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135852809
(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
(2S)-N-[(4-bromophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1492206
(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)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007475

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 3476371) is N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CC(C(=O)NN=Cc1ccc([N+](=O)[O-])cc1)n1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is YYIBAMOEOYBUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-12(18(26)23-22-10-13-6-8-14(9-7-13)25(28)29)24-11-21-19-17(20(24)27)15-4-2-3-5-16(15)30-19/h6-12H,2-5H2,1H3,(H,23,26).
What are the key properties of N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 425.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 3476371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).