ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

C28H38N4O4S2 — CID 4845382

IUPACethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCCCCn1c(SCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C28H38N4O4S2/c1-6-10-11-14-17-32-21-16-13-12-15-20(21)29-28(32)37-18-22(33)30-25-23(27(35)36-9-4)19(5)24(38-25)26(34)31(7-2)8-3/h12-13,15-16H,6-11,14,17-18H2,1-5H3,(H,30,33)
InChIKeyODDILCAOZBGVDM-UHFFFAOYSA-N
MW558.77 g/mol
LogP6.38
Rot. Bonds14

About ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4845382) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID4845382
Molecular FormulaC28H38N4O4S2
Molecular Weight558.77 g/mol
Exact Mass558.23
IUPAC Nameethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCCCCn1c(SCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)nc2ccccc21
InChIInChI=1S/C28H38N4O4S2/c1-6-10-11-14-17-32-21-16-13-12-15-20(21)29-28(32)37-18-22(33)30-25-23(27(35)36-9-4)19(5)24(38-25)26(34)31(7-2)8-3/h12-13,15-16H,6-11,14,17-18H2,1-5H3,(H,30,33)
InChIKeyODDILCAOZBGVDM-UHFFFAOYSA-N
XLogP6.38
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate (CID 4845382) is ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is CCCCCCn1c(SCC(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ODDILCAOZBGVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-6-10-11-14-17-32-21-16-13-12-15-20(21)29-28(32)37-18-22(33)30-25-23(27(35)36-9-4)19(5)24(38-25)26(34)31(7-2)8-3/h12-13,15-16H,6-11,14,17-18H2,1-5H3,(H,30,33).
What are the key properties of ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).