ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate

C19H19N3O4S — CID 15991117

IUPACethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(CC)c(=O)c2c1C
InChIInChI=1S/C19H19N3O4S/c1-4-22-10-20-17-14(18(22)24)11(3)15(27-17)16(23)21-13-9-7-6-8-12(13)19(25)26-5-2/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeyVLTHNVLNXVRFLN-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.22
Rot. Bonds5

About ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate

ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate (PubChem CID 15991117) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
PubChem CID15991117
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(CC)c(=O)c2c1C
InChIInChI=1S/C19H19N3O4S/c1-4-22-10-20-17-14(18(22)24)11(3)15(27-17)16(23)21-13-9-7-6-8-12(13)19(25)26-5-2/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeyVLTHNVLNXVRFLN-UHFFFAOYSA-N
XLogP3.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate (CID 15991117) is ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ncn(CC)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
The InChIKey is VLTHNVLNXVRFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-22-10-20-17-14(18(22)24)11(3)15(27-17)16(23)21-13-9-7-6-8-12(13)19(25)26-5-2/h6-10H,4-5H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate?
ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 15991117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).