ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate

C20H24N2O4S — CID 47040770

IUPACethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N(CC3CCOC3)C3CC3)ccc2s1
InChIInChI=1S/C20H24N2O4S/c1-2-26-19(23)18-10-14-9-15(3-6-17(14)27-18)21-20(24)22(16-4-5-16)11-13-7-8-25-12-13/h3,6,9-10,13,16H,2,4-5,7-8,11-12H2,1H3,(H,21,24)
InChIKeyACZWLOGNSHHGDB-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.11
Rot. Bonds6

About ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 47040770) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID47040770
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N(CC3CCOC3)C3CC3)ccc2s1
InChIInChI=1S/C20H24N2O4S/c1-2-26-19(23)18-10-14-9-15(3-6-17(14)27-18)21-20(24)22(16-4-5-16)11-13-7-8-25-12-13/h3,6,9-10,13,16H,2,4-5,7-8,11-12H2,1H3,(H,21,24)
InChIKeyACZWLOGNSHHGDB-UHFFFAOYSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate (CID 47040770) is ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N(CC3CCOC3)C3CC3)ccc2s1.
What is the InChIKey of ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ACZWLOGNSHHGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-26-19(23)18-10-14-9-15(3-6-17(14)27-18)21-20(24)22(16-4-5-16)11-13-7-8-25-12-13/h3,6,9-10,13,16H,2,4-5,7-8,11-12H2,1H3,(H,21,24).
What are the key properties of ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[cyclopropyl(oxolan-3-ylmethyl)carbamoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 47040770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).