N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

C16H14N4O4S — CID 135900640

IUPACN,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-9-3-4-10(7-12(9)20(23)24)16(22)19(2)8-13-17-11-5-6-25-14(11)15(21)18-13/h3-7H,8H2,1-2H3,(H,17,18,21)
InChIKeyDGTGWXZBNDXESB-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.47
Rot. Bonds4

About N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135900640) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID135900640
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-9-3-4-10(7-12(9)20(23)24)16(22)19(2)8-13-17-11-5-6-25-14(11)15(21)18-13/h3-7H,8H2,1-2H3,(H,17,18,21)
InChIKeyDGTGWXZBNDXESB-UHFFFAOYSA-N
XLogP2.47
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266261
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 135857892
methyl 5-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]thiophene-2-carboxylate
CID 137278323
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 135878562
2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135926949
3-(2,5-dimethylphenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 137294358
3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900624
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 137278405

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135900640) is N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is Cc1ccc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is DGTGWXZBNDXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-9-3-4-10(7-12(9)20(23)24)16(22)19(2)8-13-17-11-5-6-25-14(11)15(21)18-13/h3-7H,8H2,1-2H3,(H,17,18,21).
What are the key properties of N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 358.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135900640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).