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

C24H20ClN3O4S2 — CID 3257873

IUPACethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C24H20ClN3O4S2/c1-2-32-23(31)15-7-9-17(10-8-15)26-20(29)14-34-24-27-19-11-12-33-21(19)22(30)28(24)13-16-5-3-4-6-18(16)25/h3-12H,2,13-14H2,1H3,(H,26,29)
InChIKeyCVRLMPLQKAALKB-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.07
Rot. Bonds8

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

ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 3257873) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID3257873
Molecular FormulaC24H20ClN3O4S2
Molecular Weight514.03 g/mol
Exact Mass513.06
IUPAC Nameethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C24H20ClN3O4S2/c1-2-32-23(31)15-7-9-17(10-8-15)26-20(29)14-34-24-27-19-11-12-33-21(19)22(30)28(24)13-16-5-3-4-6-18(16)25/h3-12H,2,13-14H2,1H3,(H,26,29)
InChIKeyCVRLMPLQKAALKB-UHFFFAOYSA-N
XLogP5.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[[2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921765
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4050953
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4061979
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
N-(2-chloro-6-methylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921777
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921778
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 3257873) is ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is CVRLMPLQKAALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c1-2-32-23(31)15-7-9-17(10-8-15)26-20(29)14-34-24-27-19-11-12-33-21(19)22(30)28(24)13-16-5-3-4-6-18(16)25/h3-12H,2,13-14H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 514.03 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3257873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).