ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate

C35H48N2O3S2 — CID 19650384

IUPACethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C35H48N2O3S2/c1-8-34(4,5)26-18-19-30(29(23-26)35(6,7)9-2)40-21-15-14-20-36-33(41)37-31-28(32(38)39-10-3)24-27(42-31)22-25-16-12-11-13-17-25/h11-13,16-19,23-24H,8-10,14-15,20-22H2,1-7H3,(H2,36,37,41)
InChIKeyBBDLEBIMRJCHGQ-UHFFFAOYSA-N
MW608.91 g/mol
LogP9.04
Rot. Bonds15

About ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 19650384) has the molecular formula C35H48N2O3S2 and a molecular weight of 608.91 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID19650384
Molecular FormulaC35H48N2O3S2
Molecular Weight608.91 g/mol
Exact Mass608.31
IUPAC Nameethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C35H48N2O3S2/c1-8-34(4,5)26-18-19-30(29(23-26)35(6,7)9-2)40-21-15-14-20-36-33(41)37-31-28(32(38)39-10-3)24-27(42-31)22-25-16-12-11-13-17-25/h11-13,16-19,23-24H,8-10,14-15,20-22H2,1-7H3,(H2,36,37,41)
InChIKeyBBDLEBIMRJCHGQ-UHFFFAOYSA-N
XLogP9.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate (CID 19650384) is ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is BBDLEBIMRJCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3S2/c1-8-34(4,5)26-18-19-30(29(23-26)35(6,7)9-2)40-21-15-14-20-36-33(41)37-31-28(32(38)39-10-3)24-27(42-31)22-25-16-12-11-13-17-25/h11-13,16-19,23-24H,8-10,14-15,20-22H2,1-7H3,(H2,36,37,41).
What are the key properties of ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 608.91 g/mol, XLogP of 9.04, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19650384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).