2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium

C21H26N5O4S+ — CID 5077735

IUPAC2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium
SMILESCOc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCC[NH+](C)C)c(C)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-13-17-20(31-18(13)19(28)22-9-10-25(2)3)23-12-26(21(17)29)11-16(27)24-14-7-5-6-8-15(14)30-4/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H,24,27)/p+1
InChIKeyXQNHWWKEGGVFBI-UHFFFAOYSA-O
MW444.54 g/mol
LogP0.29
Rot. Bonds8

About 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium

2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 5077735) has the molecular formula C21H26N5O4S+ and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium
PubChem CID5077735
Molecular FormulaC21H26N5O4S+
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium
SMILESCOc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCC[NH+](C)C)c(C)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-13-17-20(31-18(13)19(28)22-9-10-25(2)3)23-12-26(21(17)29)11-16(27)24-14-7-5-6-8-15(14)30-4/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H,24,27)/p+1
InChIKeyXQNHWWKEGGVFBI-UHFFFAOYSA-O
XLogP0.29
TPSA106.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-5-methyl-3-[2-(2-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1182133
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1092096
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 6488740
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476
3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44640299
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40862663
2-[6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 3669144
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301
3-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40913563
3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 28527633
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
N-(2-methoxyphenyl)-2-[5-methyl-4-oxo-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072120

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium (CID 5077735) is 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium is COc1ccccc1NC(=O)Cn1cnc2sc(C(=O)NCC[NH+](C)C)c(C)c2c1=O.
What is the InChIKey of 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is XQNHWWKEGGVFBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O4S/c1-13-17-20(31-18(13)19(28)22-9-10-25(2)3)23-12-26(21(17)29)11-16(27)24-14-7-5-6-8-15(14)30-4/h5-8,12H,9-11H2,1-4H3,(H,22,28)(H,24,27)/p+1.
What are the key properties of 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium?
2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 444.54 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 5077735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).