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

C19H17ClN4O3S2 — CID 50905147

IUPACethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCSc3nc4ccc(Cl)cc4[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17ClN4O3S2/c1-3-27-18(26)15-9(2)14-16(25)23-13(24-17(14)29-15)6-7-28-19-21-11-5-4-10(20)8-12(11)22-19/h4-5,8H,3,6-7H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyREUMZRJEEHPMJF-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.33
Rot. Bonds6

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

ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 50905147) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID50905147
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Nameethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CCSc3nc4ccc(Cl)cc4[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17ClN4O3S2/c1-3-27-18(26)15-9(2)14-16(25)23-13(24-17(14)29-15)6-7-28-19-21-11-5-4-10(20)8-12(11)22-19/h4-5,8H,3,6-7H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyREUMZRJEEHPMJF-UHFFFAOYSA-N
XLogP4.33
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 50905147) is ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CCSc3nc4ccc(Cl)cc4[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is REUMZRJEEHPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-3-27-18(26)15-9(2)14-16(25)23-13(24-17(14)29-15)6-7-28-19-21-11-5-4-10(20)8-12(11)22-19/h4-5,8H,3,6-7H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 50905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).