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

C17H16ClN3O3S — CID 27163729

IUPACN-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccc(Cl)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H16ClN3O3S/c1-10-13-16(20-9-21(2)17(13)23)25-14(10)15(22)19-7-8-24-12-5-3-11(18)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,19,22)
InChIKeyCQFVPFNMAXXHDZ-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.77
Rot. Bonds5

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

N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 27163729) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID27163729
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccc(Cl)cc2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H16ClN3O3S/c1-10-13-16(20-9-21(2)17(13)23)25-14(10)15(22)19-7-8-24-12-5-3-11(18)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,19,22)
InChIKeyCQFVPFNMAXXHDZ-UHFFFAOYSA-N
XLogP2.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
N-[2-(4-chlorophenoxy)ethyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33282949
3,5-dimethyl-4-oxo-N-[2-(4-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38502629
N-[2-(2,3-dichlorophenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55802264
3-(4-chlorophenyl)-3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
CID 167835581
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
3,5-dimethyl-4-oxo-N-(3-phenylsulfanylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 38569766
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55893315
3,5-dimethyl-4-oxo-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55803729
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55413345
2-methoxyethyl 3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411531
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 27163729) is N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOc2ccc(Cl)cc2)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CQFVPFNMAXXHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-10-13-16(20-9-21(2)17(13)23)25-14(10)15(22)19-7-8-24-12-5-3-11(18)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 27163729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).