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

C20H20N4O3S2 — CID 2999022

IUPACethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O3S2/c1-4-24-13-9-7-6-8-12(13)21-20(24)28-10-14-22-17(25)15-11(3)16(19(26)27-5-2)29-18(15)23-14/h6-9H,4-5,10H2,1-3H3,(H,22,23,25)
InChIKeyKULSEJLQFGPWIP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.13
Rot. Bonds6

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

ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2999022) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2999022
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Nameethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O3S2/c1-4-24-13-9-7-6-8-12(13)21-20(24)28-10-14-22-17(25)15-11(3)16(19(26)27-5-2)29-18(15)23-14/h6-9H,4-5,10H2,1-3H3,(H,22,23,25)
InChIKeyKULSEJLQFGPWIP-UHFFFAOYSA-N
XLogP4.13
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-{2-[1-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 646159
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
methyl 5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2085755
Ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2372754
Methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395688
Diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2998019
ethyl 2,5-dimethyl-4-[2-(1-propylbenzimidazol-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 3415531
2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 4968677
ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5030363
ethyl 5,5,7,7-tetramethyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 24982696
Propan-2-yl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 127030364
Ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 127033325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2999022) is ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KULSEJLQFGPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-4-24-13-9-7-6-8-12(13)21-20(24)28-10-14-22-17(25)15-11(3)16(19(26)27-5-2)29-18(15)23-14/h6-9H,4-5,10H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2999022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).