ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

C36H43N3O4S — CID 167174784

IUPACethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)C(CC)CC)CC3)cc2c1C
InChIInChI=1S/C36H43N3O4S/c1-5-28(6-2)35(40)38-23-21-37(22-24-38)31-15-11-12-16-32(31)39(20-19-27-13-9-8-10-14-27)44-29-17-18-33-30(25-29)26(4)34(43-33)36(41)42-7-3/h8-18,25,28H,5-7,19-24H2,1-4H3
InChIKeyYQIJNJZLCAWXEF-UHFFFAOYSA-N
MW613.82 g/mol
LogP7.76
Rot. Bonds12

About ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174784) has the molecular formula C36H43N3O4S and a molecular weight of 613.82 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID167174784
Molecular FormulaC36H43N3O4S
Molecular Weight613.82 g/mol
Exact Mass613.30
IUPAC Nameethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)C(CC)CC)CC3)cc2c1C
InChIInChI=1S/C36H43N3O4S/c1-5-28(6-2)35(40)38-23-21-37(22-24-38)31-15-11-12-16-32(31)39(20-19-27-13-9-8-10-14-27)44-29-17-18-33-30(25-29)26(4)34(43-33)36(41)42-7-3/h8-18,25,28H,5-7,19-24H2,1-4H3
InChIKeyYQIJNJZLCAWXEF-UHFFFAOYSA-N
XLogP7.76
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174784) is ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)C(CC)CC)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YQIJNJZLCAWXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4S/c1-5-28(6-2)35(40)38-23-21-37(22-24-38)31-15-11-12-16-32(31)39(20-19-27-13-9-8-10-14-27)44-29-17-18-33-30(25-29)26(4)34(43-33)36(41)42-7-3/h8-18,25,28H,5-7,19-24H2,1-4H3.
What are the key properties of ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 613.82 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).