ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C19H17ClN4O3S — CID 60515854

IUPACethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nc4cc(Cl)ccc4n3C)c(=O)c2c1C
InChIInChI=1S/C19H17ClN4O3S/c1-4-27-19(26)16-10(2)15-17(28-16)21-9-24(18(15)25)8-14-22-12-7-11(20)5-6-13(12)23(14)3/h5-7,9H,4,8H2,1-3H3
InChIKeyHMEATBQSZWIFJS-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.53
Rot. Bonds4

About ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 60515854) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID60515854
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Nameethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nc4cc(Cl)ccc4n3C)c(=O)c2c1C
InChIInChI=1S/C19H17ClN4O3S/c1-4-27-19(26)16-10(2)15-17(28-16)21-9-24(18(15)25)8-14-22-12-7-11(20)5-6-13(12)23(14)3/h5-7,9H,4,8H2,1-3H3
InChIKeyHMEATBQSZWIFJS-UHFFFAOYSA-N
XLogP3.53
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55753426
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55411800
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one
CID 47037876
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7986419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 60515854) is ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3nc4cc(Cl)ccc4n3C)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HMEATBQSZWIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-4-27-19(26)16-10(2)15-17(28-16)21-9-24(18(15)25)8-14-22-12-7-11(20)5-6-13(12)23(14)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 60515854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).