methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate

C16H13N3O5S2 — CID 121026269

IUPACmethyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H13N3O5S2/c1-24-15(22)12-11(4-6-26-12)18-13(20)10-7-17-16(23)19(14(10)21)8-9-3-2-5-25-9/h2-7H,8H2,1H3,(H,17,23)(H,18,20)
InChIKeyMXYNWUSFKMJUSK-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 121026269) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
PubChem CID121026269
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC Namemethyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H13N3O5S2/c1-24-15(22)12-11(4-6-26-12)18-13(20)10-7-17-16(23)19(14(10)21)8-9-3-2-5-25-9/h2-7H,8H2,1H3,(H,17,23)(H,18,20)
InChIKeyMXYNWUSFKMJUSK-UHFFFAOYSA-N
XLogP1.75
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026131
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987
N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026039
N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate (CID 121026269) is methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is MXYNWUSFKMJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-24-15(22)12-11(4-6-26-12)18-13(20)10-7-17-16(23)19(14(10)21)8-9-3-2-5-25-9/h2-7H,8H2,1H3,(H,17,23)(H,18,20).
What are the key properties of methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 121026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).