N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide

C13H14N4O4S2 — CID 2422324

IUPACN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide
SMILESCOCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N4O4S2/c1-21-5-4-17-9(14)8(11(19)16-13(17)20)12(22)15-10(18)7-3-2-6-23-7/h2-3,6H,4-5,14H2,1H3,(H,15,18,22)(H,16,19,20)
InChIKeyAHIICCMXLOFYNH-UHFFFAOYSA-N
MW354.41 g/mol
LogP-0.07
Rot. Bonds5

About N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide (PubChem CID 2422324) has the molecular formula C13H14N4O4S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide
PubChem CID2422324
Molecular FormulaC13H14N4O4S2
Molecular Weight354.41 g/mol
Exact Mass354.05
IUPAC NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide
SMILESCOCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C13H14N4O4S2/c1-21-5-4-17-9(14)8(11(19)16-13(17)20)12(22)15-10(18)7-3-2-6-23-7/h2-3,6H,4-5,14H2,1H3,(H,15,18,22)(H,16,19,20)
InChIKeyAHIICCMXLOFYNH-UHFFFAOYSA-N
XLogP-0.07
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide (CID 2422324) is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide is COCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide?
The InChIKey is AHIICCMXLOFYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S2/c1-21-5-4-17-9(14)8(11(19)16-13(17)20)12(22)15-10(18)7-3-2-6-23-7/h2-3,6H,4-5,14H2,1H3,(H,15,18,22)(H,16,19,20).
What are the key properties of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide?
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2422324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).