methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C18H17N3O4S2 — CID 3674872

IUPACmethyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C18H17N3O4S2/c1-3-21-16(23)15-13(8-9-26-15)20-18(21)27-10-14(22)19-12-7-5-4-6-11(12)17(24)25-2/h4-9H,3,10H2,1-2H3,(H,19,22)
InChIKeyCMHDOVDQRHKARO-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3674872) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3674872
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Namemethyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C18H17N3O4S2/c1-3-21-16(23)15-13(8-9-26-15)20-18(21)27-10-14(22)19-12-7-5-4-6-11(12)17(24)25-2/h4-9H,3,10H2,1-2H3,(H,19,22)
InChIKeyCMHDOVDQRHKARO-UHFFFAOYSA-N
XLogP3.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
Methyl 3-{[(1-butyl-2-hydroxy-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}thiophene-2-carboxylate
CID 54681785
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
Ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2431073
4-Chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 2485589
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 3674872) is methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O.
What is the InChIKey of methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is CMHDOVDQRHKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-3-21-16(23)15-13(8-9-26-15)20-18(21)27-10-14(22)19-12-7-5-4-6-11(12)17(24)25-2/h4-9H,3,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 403.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3674872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).