propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate

C30H28ClNO4S — CID 5114749

IUPACpropan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO4S/c1-19(2)35-28(33)26-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)18-37-27(26)32-29(34)30(3,4)36-24-16-14-23(31)15-17-24/h5-19H,1-4H3,(H,32,34)
InChIKeyXZSBGWNSEREOMG-UHFFFAOYSA-N
MW534.08 g/mol
LogP8.10
Rot. Bonds8

About propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate

propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate (PubChem CID 5114749) has the molecular formula C30H28ClNO4S and a molecular weight of 534.08 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
PubChem CID5114749
Molecular FormulaC30H28ClNO4S
Molecular Weight534.08 g/mol
Exact Mass533.14
IUPAC Namepropan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO4S/c1-19(2)35-28(33)26-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)18-37-27(26)32-29(34)30(3,4)36-24-16-14-23(31)15-17-24/h5-19H,1-4H3,(H,32,34)
InChIKeyXZSBGWNSEREOMG-UHFFFAOYSA-N
XLogP8.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate (CID 5114749) is propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate?
The InChIKey is XZSBGWNSEREOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO4S/c1-19(2)35-28(33)26-25(22-12-10-21(11-13-22)20-8-6-5-7-9-20)18-37-27(26)32-29(34)30(3,4)36-24-16-14-23(31)15-17-24/h5-19H,1-4H3,(H,32,34).
What are the key properties of propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate?
propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate has a molecular weight of 534.08 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 5114749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).