2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide

C20H22N4O4S2 — CID 46404327

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cccc([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S2/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-13(3)20(26)23(4)9-14-6-5-7-15(8-14)24(27)28/h5-8,13H,9-10H2,1-4H3,(H,21,22,25)
InChIKeyYMDQUGHBCIOJFK-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.79
Rot. Bonds7

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (PubChem CID 46404327) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
PubChem CID46404327
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(C)Cc3cccc([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S2/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-13(3)20(26)23(4)9-14-6-5-7-15(8-14)24(27)28/h5-8,13H,9-10H2,1-4H3,(H,21,22,25)
InChIKeyYMDQUGHBCIOJFK-UHFFFAOYSA-N
XLogP3.79
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 24542133
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 55579757
N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 42989349
5,6-dimethyl-2-[[1-(6-nitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483515
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134013801
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 112767211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (CID 46404327) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is Cc1sc2nc(CSC(C)C(=O)N(C)Cc3cccc([N+](=O)[O-])c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The InChIKey is YMDQUGHBCIOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-13(3)20(26)23(4)9-14-6-5-7-15(8-14)24(27)28/h5-8,13H,9-10H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide has a molecular weight of 446.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 46404327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).