ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate

C23H21N3O5S2 — CID 24597506

IUPACethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C23H21N3O5S2/c1-3-31-23(29)20-17(12-18(33-20)14-4-6-15(30-2)7-5-14)25-19(27)8-10-26-13-24-21-16(22(26)28)9-11-32-21/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,25,27)
InChIKeySOFHOCXYTJZULL-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.40
Rot. Bonds8

About ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate

ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate (PubChem CID 24597506) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate
PubChem CID24597506
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Nameethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C23H21N3O5S2/c1-3-31-23(29)20-17(12-18(33-20)14-4-6-15(30-2)7-5-14)25-19(27)8-10-26-13-24-21-16(22(26)28)9-11-32-21/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,25,27)
InChIKeySOFHOCXYTJZULL-UHFFFAOYSA-N
XLogP4.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 35545930
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
CID 41324904
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55500177
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24594960
ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 25491110
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24597108

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate (CID 24597506) is ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is SOFHOCXYTJZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-3-31-23(29)20-17(12-18(33-20)14-4-6-15(30-2)7-5-14)25-19(27)8-10-26-13-24-21-16(22(26)28)9-11-32-21/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate?
ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 24597506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).