tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid

C17H20N2O3S — CID 67127811

IUPACtert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid
SMILESCc1cccc(NC(=O)c2sccc2N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H20N2O3S/c1-11-6-5-7-12(10-11)18-15(20)14-13(8-9-23-14)19(16(21)22)17(2,3)4/h5-10H,1-4H3,(H,18,20)(H,21,22)
InChIKeyISEJROPIEPSLPI-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid

tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid (PubChem CID 67127811) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid
PubChem CID67127811
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nametert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid
SMILESCc1cccc(NC(=O)c2sccc2N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H20N2O3S/c1-11-6-5-7-12(10-11)18-15(20)14-13(8-9-23-14)19(16(21)22)17(2,3)4/h5-10H,1-4H3,(H,18,20)(H,21,22)
InChIKeyISEJROPIEPSLPI-UHFFFAOYSA-N
XLogP4.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84555128
N-(3-bromophenyl)-3-methylthiophene-2-carboxamide
CID 3480316
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
N-(3-methoxyphenyl)-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391741
N-(3-methylphenyl)acetamide
CID 10843
2-(dimethylamino)-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 75437740
2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
N-(3-ethylphenyl)-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391736
3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3-methylphenyl)thiophene-2-carboxamide
CID 53076938
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
3-N-tert-butyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055991
4-methyl-N-(3-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225230

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid (CID 67127811) is tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid is Cc1cccc(NC(=O)c2sccc2N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid?
The InChIKey is ISEJROPIEPSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-6-5-7-12(10-11)18-15(20)14-13(8-9-23-14)19(16(21)22)17(2,3)4/h5-10H,1-4H3,(H,18,20)(H,21,22).
What are the key properties of tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid?
tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid has a molecular weight of 332.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(3-methylphenyl)carbamoyl]thiophen-3-yl]carbamic acid is sourced from PubChem (CID 67127811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).