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

C20H21N3O4S2 — CID 3583631

IUPACmethyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-3-4-10-23-18(25)17-15(9-11-28-17)22-20(23)29-12-16(24)21-14-8-6-5-7-13(14)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyPVAYXFUNMMQRFT-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.78
Rot. Bonds8

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

methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3583631) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3583631
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Namemethyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-3-4-10-23-18(25)17-15(9-11-28-17)22-20(23)29-12-16(24)21-14-8-6-5-7-13(14)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24)
InChIKeyPVAYXFUNMMQRFT-UHFFFAOYSA-N
XLogP3.78
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 46921523
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46922541
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
methyl 2-[[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 2488443
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2489407
methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7043281
ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 3583631) is methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O.
What is the InChIKey of methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is PVAYXFUNMMQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-4-10-23-18(25)17-15(9-11-28-17)22-20(23)29-12-16(24)21-14-8-6-5-7-13(14)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3583631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).