ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H22N4O4S — CID 1412213

IUPACethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S/c1-5-28-20(27)17-12(2)16-18(29-17)21-11-24(19(16)26)10-15(25)22-13-6-8-14(9-7-13)23(3)4/h6-9,11H,5,10H2,1-4H3,(H,22,25)
InChIKeyPRFWRTSAVMHHFN-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.65
Rot. Bonds6

About ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1412213) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1412213
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C20H22N4O4S/c1-5-28-20(27)17-12(2)16-18(29-17)21-11-24(19(16)26)10-15(25)22-13-6-8-14(9-7-13)23(3)4/h6-9,11H,5,10H2,1-4H3,(H,22,25)
InChIKeyPRFWRTSAVMHHFN-UHFFFAOYSA-N
XLogP2.65
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1412213) is ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PRFWRTSAVMHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-5-28-20(27)17-12(2)16-18(29-17)21-11-24(19(16)26)10-15(25)22-13-6-8-14(9-7-13)23(3)4/h6-9,11H,5,10H2,1-4H3,(H,22,25).
What are the key properties of ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1412213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).