methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C16H17N3O5S — CID 3241582

IUPACmethyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O
InChIInChI=1S/C16H17N3O5S/c1-3-11-13(21)18-16(19-14(11)22)25-8-12(20)17-10-6-4-9(5-7-10)15(23)24-2/h4-7,11H,3,8H2,1-2H3,(H,17,20)(H,18,19,21,22)
InChIKeyUTCVYUIIZZEOHZ-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.18
Rot. Bonds5

About methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3241582) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3241582
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Namemethyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O
InChIInChI=1S/C16H17N3O5S/c1-3-11-13(21)18-16(19-14(11)22)25-8-12(20)17-10-6-4-9(5-7-10)15(23)24-2/h4-7,11H,3,8H2,1-2H3,(H,17,20)(H,18,19,21,22)
InChIKeyUTCVYUIIZZEOHZ-UHFFFAOYSA-N
XLogP1.18
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
1-Ethyl 4-[[2-[(2-carboxyethyl)thio]acetyl]amino]benzoate
CID 2492710
methyl 4-[2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl}sulfanyl)acetamido]benzoate
CID 24892565
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
ethyl 4-{[(2Z)-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoate
CID 135466633
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
methyl 4-(4-(N-(cyclohexylmethyl)carbamimidoyl)-3-hydroxyisothiazol-5-ylamino)benzoate
CID 44414016
Methyl 3-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)benzoate
CID 135444481
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
Dimethyl 5-({[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetyl}amino)isophthalate
CID 135448852
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 3241582) is methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O.
What is the InChIKey of methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is UTCVYUIIZZEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-11-13(21)18-16(19-14(11)22)25-8-12(20)17-10-6-4-9(5-7-10)15(23)24-2/h4-7,11H,3,8H2,1-2H3,(H,17,20)(H,18,19,21,22).
What are the key properties of methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 363.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).