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

C20H21N3O4S2 — CID 4524573

IUPACmethyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCC(C)n1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-4-12(2)23-18(25)17-15(9-10-28-17)22-20(23)29-11-16(24)21-14-8-6-5-7-13(14)19(26)27-3/h5-10,12H,4,11H2,1-3H3,(H,21,24)
InChIKeyOVGBFFNHJHGUKT-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.95
Rot. Bonds7

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

methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 4524573) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID4524573
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Namemethyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCC(C)n1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-4-12(2)23-18(25)17-15(9-10-28-17)22-20(23)29-11-16(24)21-14-8-6-5-7-13(14)19(26)27-3/h5-10,12H,4,11H2,1-3H3,(H,21,24)
InChIKeyOVGBFFNHJHGUKT-UHFFFAOYSA-N
XLogP3.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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CID 54681785
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
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
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
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
Ethyl 4-(2-{[2-(benzyloxy)-2-oxoethyl]sulfanyl}-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL)piperidine-1-carboxylate
CID 9550592
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-(thiophene-2-amido)benzoate
CID 16027432
Methyl 2-[[2-(1-cyclopentyl-6-hydroxy-4-oxopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 135415420
methyl 2-(5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamido)benzoate
CID 3236721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 4524573) is methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCC(C)n1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccsc2c1=O.
What is the InChIKey of methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is OVGBFFNHJHGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-12(2)23-18(25)17-15(9-10-28-17)22-20(23)29-11-16(24)21-14-8-6-5-7-13(14)19(26)27-3/h5-10,12H,4,11H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4524573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).