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

C19H19N3O4S2 — CID 46921523

IUPACmethyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C19H19N3O4S2/c1-3-9-22-17(24)16-14(8-10-27-16)21-19(22)28-11-15(23)20-13-7-5-4-6-12(13)18(25)26-2/h4-8,10H,3,9,11H2,1-2H3,(H,20,23)
InChIKeySXNXSYZNZJEPNT-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.39
Rot. Bonds7

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

methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 46921523) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID46921523
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Namemethyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C19H19N3O4S2/c1-3-9-22-17(24)16-14(8-10-27-16)21-19(22)28-11-15(23)20-13-7-5-4-6-12(13)18(25)26-2/h4-8,10H,3,9,11H2,1-2H3,(H,20,23)
InChIKeySXNXSYZNZJEPNT-UHFFFAOYSA-N
XLogP3.39
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3583631
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601
methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 2488443
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46921536
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46921535
N-(2-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922256
N-(3-chloro-2-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921858
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35199228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 46921523) is methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O.
What is the InChIKey of methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is SXNXSYZNZJEPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-3-9-22-17(24)16-14(8-10-27-16)21-19(22)28-11-15(23)20-13-7-5-4-6-12(13)18(25)26-2/h4-8,10H,3,9,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46921523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).