ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C16H13BrN4O4S — CID 28695373

IUPACethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3Br)c2c1C
InChIInChI=1S/C16H13BrN4O4S/c1-3-25-16(22)13-8(2)12-14(18-7-19-15(12)26-13)20-11-6-9(21(23)24)4-5-10(11)17/h4-7H,3H2,1-2H3,(H,18,19,20)
InChIKeyIGOWIKBSXTZZEL-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28695373) has the molecular formula C16H13BrN4O4S and a molecular weight of 437.28 g/mol. Its IUPAC name is ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28695373
Molecular FormulaC16H13BrN4O4S
Molecular Weight437.28 g/mol
Exact Mass435.98
IUPAC Nameethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3Br)c2c1C
InChIInChI=1S/C16H13BrN4O4S/c1-3-25-16(22)13-8(2)12-14(18-7-19-15(12)26-13)20-11-6-9(21(23)24)4-5-10(11)17/h4-7H,3H2,1-2H3,(H,18,19,20)
InChIKeyIGOWIKBSXTZZEL-UHFFFAOYSA-N
XLogP4.59
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.59
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

methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413269
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28695373) is ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3Br)c2c1C.
What is the InChIKey of ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IGOWIKBSXTZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O4S/c1-3-25-16(22)13-8(2)12-14(18-7-19-15(12)26-13)20-11-6-9(21(23)24)4-5-10(11)17/h4-7H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 437.28 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28695373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).