2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate

C50H60F2N2O4S4 — CID 162354134

IUPAC2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2ccc(C(=O)OCC(CCCC)CCCCCC)s2)s1
InChIInChI=1S/C50H60F2N2O4S4/c1-5-9-13-15-21-33(19-11-7-3)31-57-49(55)39-27-25-37(61-39)45-46(38-26-28-40(62-38)50(56)58-32-34(20-12-8-4)22-16-14-10-6-2)54-48-42(36-24-18-30-60-36)44(52)43(51)41(47(48)53-45)35-23-17-29-59-35/h17-18,23-30,33-34H,5-16,19-22,31-32H2,1-4H3
InChIKeyNIKSEVYPNMHMHJ-UHFFFAOYSA-N
MW919.30 g/mol
LogP16.69
Rot. Bonds26

About 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate

2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate (PubChem CID 162354134) has the molecular formula C50H60F2N2O4S4 and a molecular weight of 919.30 g/mol. Its IUPAC name is 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate
PubChem CID162354134
Molecular FormulaC50H60F2N2O4S4
Molecular Weight919.30 g/mol
Exact Mass918.34
IUPAC Name2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2ccc(C(=O)OCC(CCCC)CCCCCC)s2)s1
InChIInChI=1S/C50H60F2N2O4S4/c1-5-9-13-15-21-33(19-11-7-3)31-57-49(55)39-27-25-37(61-39)45-46(38-26-28-40(62-38)50(56)58-32-34(20-12-8-4)22-16-14-10-6-2)54-48-42(36-24-18-30-60-36)44(52)43(51)41(47(48)53-45)35-23-17-29-59-35/h17-18,23-30,33-34H,5-16,19-22,31-32H2,1-4H3
InChIKeyNIKSEVYPNMHMHJ-UHFFFAOYSA-N
XLogP16.69
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.30
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate?
The IUPAC name of 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate (CID 162354134) is 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate is CCCCCCC(CCCC)COC(=O)c1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2ccc(C(=O)OCC(CCCC)CCCCCC)s2)s1.
What is the InChIKey of 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate?
The InChIKey is NIKSEVYPNMHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F2N2O4S4/c1-5-9-13-15-21-33(19-11-7-3)31-57-49(55)39-27-25-37(61-39)45-46(38-26-28-40(62-38)50(56)58-32-34(20-12-8-4)22-16-14-10-6-2)54-48-42(36-24-18-30-60-36)44(52)43(51)41(47(48)53-45)35-23-17-29-59-35/h17-18,23-30,33-34H,5-16,19-22,31-32H2,1-4H3.
What are the key properties of 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate?
2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate has a molecular weight of 919.30 g/mol, XLogP of 16.69, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 5-[3-[5-(2-butyloctoxycarbonyl)thiophen-2-yl]-6,7-difluoro-5,8-dithiophen-2-ylquinoxalin-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 162354134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).