3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide

C18H19N5O3S — CID 55428757

IUPAC3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1
InChIInChI=1S/C18H19N5O3S/c1-10-4-6-12(7-5-10)19-8-13(24)21-22-16(25)15-11(2)14-17(27-15)20-9-23(3)18(14)26/h4-7,9,19H,8H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyLYUDXAOIJQUHDZ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.48
Rot. Bonds4

About 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide

3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 55428757) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID55428757
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1
InChIInChI=1S/C18H19N5O3S/c1-10-4-6-12(7-5-10)19-8-13(24)21-22-16(25)15-11(2)14-17(27-15)20-9-23(3)18(14)26/h4-7,9,19H,8H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyLYUDXAOIJQUHDZ-UHFFFAOYSA-N
XLogP1.48
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
N-(2-fluoro-4-methylphenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26692384
3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226
N-(1H-indazol-5-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 134050835
N-[2-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55613008
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
3,5-dimethyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865272
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55778860
3,5-dimethyl-4-oxo-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 34758951

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide (CID 55428757) is 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2sc3ncn(C)c(=O)c3c2C)cc1.
What is the InChIKey of 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is LYUDXAOIJQUHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-10-4-6-12(7-5-10)19-8-13(24)21-22-16(25)15-11(2)14-17(27-15)20-9-23(3)18(14)26/h4-7,9,19H,8H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide?
3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 385.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N'-[2-(4-methylanilino)acetyl]-4-oxothieno[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 55428757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).