methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C20H28N4O4S2 — CID 19687512

IUPACmethyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2cc(C(C)(C)C)on2)c(C(=O)OC)c1C
InChIInChI=1S/C20H28N4O4S2/c1-8-24(9-2)17(25)15-11(3)14(18(26)27-7)16(30-15)22-19(29)21-13-10-12(28-23-13)20(4,5)6/h10H,8-9H2,1-7H3,(H2,21,22,23,29)
InChIKeyDFYZITDMUKEUHH-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19687512) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19687512
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Namemethyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2cc(C(C)(C)C)on2)c(C(=O)OC)c1C
InChIInChI=1S/C20H28N4O4S2/c1-8-24(9-2)17(25)15-11(3)14(18(26)27-7)16(30-15)22-19(29)21-13-10-12(28-23-13)20(4,5)6/h10H,8-9H2,1-7H3,(H2,21,22,23,29)
InChIKeyDFYZITDMUKEUHH-UHFFFAOYSA-N
XLogP4.42
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 17284062
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19675712
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568
methyl 5-(diethylcarbamoyl)-4-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 2954101
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 3452130
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19687512) is methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)Nc2cc(C(C)(C)C)on2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is DFYZITDMUKEUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-8-24(9-2)17(25)15-11(3)14(18(26)27-7)16(30-15)22-19(29)21-13-10-12(28-23-13)20(4,5)6/h10H,8-9H2,1-7H3,(H2,21,22,23,29).
What are the key properties of methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).