propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate

C20H26N2O3S — CID 10177436

IUPACpropan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-12(2)25-18(23)17-15(11-16(26-17)20(4,5)6)22-19(24)21-14-9-7-13(3)8-10-14/h7-12H,1-6H3,(H2,21,22,24)
InChIKeyWRRCDFGNQSIJIL-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.56
Rot. Bonds4

About propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate

propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 10177436) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID10177436
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namepropan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-12(2)25-18(23)17-15(11-16(26-17)20(4,5)6)22-19(24)21-14-9-7-13(3)8-10-14/h7-12H,1-6H3,(H2,21,22,24)
InChIKeyWRRCDFGNQSIJIL-UHFFFAOYSA-N
XLogP5.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate (CID 10177436) is propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is WRRCDFGNQSIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-12(2)25-18(23)17-15(11-16(26-17)20(4,5)6)22-19(24)21-14-9-7-13(3)8-10-14/h7-12H,1-6H3,(H2,21,22,24).
What are the key properties of propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 10177436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).