4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C20H23N5O4S — CID 4065574

IUPAC4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c12
InChIInChI=1S/C20H23N5O4S/c1-6-24(7-2)18-16-11(3)17(30-20(16)22-12(4)21-18)19(26)23-14-10-13(25(27)28)8-9-15(14)29-5/h8-10H,6-7H2,1-5H3,(H,23,26)
InChIKeyHIYNBMSZQZAGAH-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.32
Rot. Bonds7

About 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4065574) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4065574
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c12
InChIInChI=1S/C20H23N5O4S/c1-6-24(7-2)18-16-11(3)17(30-20(16)22-12(4)21-18)19(26)23-14-10-13(25(27)28)8-9-15(14)29-5/h8-10H,6-7H2,1-5H3,(H,23,26)
InChIKeyHIYNBMSZQZAGAH-UHFFFAOYSA-N
XLogP4.32
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(diethylamino)-N-(3,4-dimethoxyphenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4060266
N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615528
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
2-cyclopropyl-N-(2-methoxy-4-nitrophenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 39975723
4-(diethylamino)-2,5-dimethyl-N-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23987564
N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3521487
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4999290
N-[4-(diethylamino)phenyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108530617
3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3629716
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 4065574) is 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c12.
What is the InChIKey of 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HIYNBMSZQZAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-6-24(7-2)18-16-11(3)17(30-20(16)22-12(4)21-18)19(26)23-14-10-13(25(27)28)8-9-15(14)29-5/h8-10H,6-7H2,1-5H3,(H,23,26).
What are the key properties of 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).