N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H27N5O5S2 — CID 2999963

IUPACN,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCN(C)C=O.COCCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nc2ccccc21
InChIInChI=1S/C20H20N4O4S2.C3H7NO/c1-11-15-17(25)22-14(23-18(15)30-16(11)19(26)28-3)10-29-20-21-12-6-4-5-7-13(12)24(20)8-9-27-2;1-4(2)3-5/h4-7H,8-10H2,1-3H3,(H,22,23,25);3H,1-2H3
InChIKeyQQVDXRRWFOKQKN-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.07
Rot. Bonds8

About N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2999963) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound NameN,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2999963
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC NameN,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCN(C)C=O.COCCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nc2ccccc21
InChIInChI=1S/C20H20N4O4S2.C3H7NO/c1-11-15-17(25)22-14(23-18(15)30-16(11)19(26)28-3)10-29-20-21-12-6-4-5-7-13(12)24(20)8-9-27-2;1-4(2)3-5/h4-7H,8-10H2,1-3H3,(H,22,23,25);3H,1-2H3
InChIKeyQQVDXRRWFOKQKN-UHFFFAOYSA-N
XLogP3.07
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 4968677
Ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 4264682
5-Acetyl-4-methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 646857
Ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395685
Ethyl 2-(2-((1H-benzo[d]imidazol-2-yl)thio)acetamido)-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 24981559
ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2999963) is N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CN(C)C=O.COCCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nc2ccccc21.
What is the InChIKey of N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QQVDXRRWFOKQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2.C3H7NO/c1-11-15-17(25)22-14(23-18(15)30-16(11)19(26)28-3)10-29-20-21-12-6-4-5-7-13(12)24(20)8-9-27-2;1-4(2)3-5/h4-7H,8-10H2,1-3H3,(H,22,23,25);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2999963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).