[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H13Cl2N3O4S — CID 27989079

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H13Cl2N3O4S/c1-8-12-15(20-7-22(2)16(12)24)27-14(8)17(25)26-6-11(23)21-13-9(18)4-3-5-10(13)19/h3-5,7H,6H2,1-2H3,(H,21,23)
InChIKeyCIGNYLXMKNJTPX-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.41
Rot. Bonds4

About [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27989079) has the molecular formula C17H13Cl2N3O4S and a molecular weight of 426.28 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27989079
Molecular FormulaC17H13Cl2N3O4S
Molecular Weight426.28 g/mol
Exact Mass425.00
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H13Cl2N3O4S/c1-8-12-15(20-7-22(2)16(12)24)27-14(8)17(25)26-6-11(23)21-13-9(18)4-3-5-10(13)19/h3-5,7H,6H2,1-2H3,(H,21,23)
InChIKeyCIGNYLXMKNJTPX-UHFFFAOYSA-N
XLogP3.41
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989744
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 34877774
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092573
(3-methoxyphenyl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18168624
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55552821
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18092564
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
(3-methyl-1,2-oxazol-5-yl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18100063
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
2-phenoxyethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862412

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 27989079) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)sc2ncn(C)c(=O)c12.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CIGNYLXMKNJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4S/c1-8-12-15(20-7-22(2)16(12)24)27-14(8)17(25)26-6-11(23)21-13-9(18)4-3-5-10(13)19/h3-5,7H,6H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27989079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).