N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C17H15Cl2N3O2S — CID 55802264

IUPACN-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCc2cccc(Cl)c2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H15Cl2N3O2S/c1-9-12-16(21-8-22(2)17(12)24)25-14(9)15(23)20-7-6-10-4-3-5-11(18)13(10)19/h3-5,8H,6-7H2,1-2H3,(H,20,23)
InChIKeyMLWGTPOQPYJCKL-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.58
Rot. Bonds4

About N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55802264) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55802264
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC NameN-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCc2cccc(Cl)c2Cl)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H15Cl2N3O2S/c1-9-12-16(21-8-22(2)17(12)24)25-14(9)15(23)20-7-6-10-4-3-5-11(18)13(10)19/h3-5,8H,6-7H2,1-2H3,(H,20,23)
InChIKeyMLWGTPOQPYJCKL-UHFFFAOYSA-N
XLogP3.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 27163729
3,5-dimethyl-4-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 134000780
3,5-dimethyl-4-oxo-N-[2-(4-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38502629
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
N-[2-(2,3-dichlorophenyl)ethyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55972219
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116
N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
[2-(2,6-dichloroanilino)-2-oxoethyl] 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 27989079
3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51231452
3,5-dimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46985204
N-(1,3-diphenylpropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55810563

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 55802264) is N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCc2cccc(Cl)c2Cl)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MLWGTPOQPYJCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-9-12-16(21-8-22(2)17(12)24)25-14(9)15(23)20-7-6-10-4-3-5-11(18)13(10)19/h3-5,8H,6-7H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 396.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55802264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).