benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C22H17N3O5S — CID 28888275

IUPACbenzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12
InChIInChI=1S/C22H17N3O5S/c1-13-18-20(26)23-17(11-14-7-9-16(10-8-14)25(28)29)24-21(18)31-19(13)22(27)30-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,24,26)
InChIKeyUSDKTPNTIKPZHU-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.15
Rot. Bonds6

About benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28888275) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28888275
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Namebenzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12
InChIInChI=1S/C22H17N3O5S/c1-13-18-20(26)23-17(11-14-7-9-16(10-8-14)25(28)29)24-21(18)31-19(13)22(27)30-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,24,26)
InChIKeyUSDKTPNTIKPZHU-UHFFFAOYSA-N
XLogP4.15
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.15
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'}

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Related Compounds

2-methylpropyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888247
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888266
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
2-phenoxyethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28890372
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
(2-methoxyphenyl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625370
2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 28888275) is benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12.
What is the InChIKey of benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is USDKTPNTIKPZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13-18-20(26)23-17(11-14-7-9-16(10-8-14)25(28)29)24-21(18)31-19(13)22(27)30-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,23,24,26).
What are the key properties of benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).