ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H17N5O5S2 — CID 50925465

IUPACethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C19H17N5O5S2/c1-3-29-18(26)15-10(2)14-16(25)21-13(22-17(14)31-15)8-9-30-19-20-11-6-4-5-7-12(11)23(19)24(27)28/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyYXDZSQSPLXSYPS-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.19
Rot. Bonds7

About ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 50925465) has the molecular formula C19H17N5O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID50925465
Molecular FormulaC19H17N5O5S2
Molecular Weight459.51 g/mol
Exact Mass459.07
IUPAC Nameethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C19H17N5O5S2/c1-3-29-18(26)15-10(2)14-16(25)21-13(22-17(14)31-15)8-9-30-19-20-11-6-4-5-7-12(11)23(19)24(27)28/h4-7H,3,8-9H2,1-2H3,(H,21,22,25)
InChIKeyYXDZSQSPLXSYPS-UHFFFAOYSA-N
XLogP3.19
TPSA133.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146
methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999964
ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905385
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888275
2-methoxyethyl 2-(2-methoxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868269
2-phenoxyethyl 2-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868337
ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 167768143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 50925465) is ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3[N+](=O)[O-])[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YXDZSQSPLXSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S2/c1-3-29-18(26)15-10(2)14-16(25)21-13(22-17(14)31-15)8-9-30-19-20-11-6-4-5-7-12(11)23(19)24(27)28/h4-7H,3,8-9H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-(1-nitrobenzimidazol-2-yl)sulfanylethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 50925465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).