2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

C58H48N4O4S4 — CID 58403210

IUPAC2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(C)=O)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C58H48N4O4S4/c1-39(63)13-14-40-15-24-46(25-16-40)61(44-9-5-3-6-10-44)48-28-20-42(21-29-48)50-32-34-52(67-50)55-59-57-58(69-55)60-56(70-57)53-35-33-51(68-53)43-22-30-49(31-23-43)62(45-11-7-4-8-12-45)47-26-17-41(18-27-47)19-36-54(64)66-38-37-65-2/h3-12,15-18,20-35H,13-14,19,36-38H2,1-2H3
InChIKeyWDPFWGQQWRNQPD-UHFFFAOYSA-N
MW993.31 g/mol
LogP16.13
Rot. Bonds19

About 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate

2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (PubChem CID 58403210) has the molecular formula C58H48N4O4S4 and a molecular weight of 993.31 g/mol. Its IUPAC name is 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
PubChem CID58403210
Molecular FormulaC58H48N4O4S4
Molecular Weight993.31 g/mol
Exact Mass992.26
IUPAC Name2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(C)=O)cc8)cc7)s6)nc5s4)s3)cc2)cc1
InChIInChI=1S/C58H48N4O4S4/c1-39(63)13-14-40-15-24-46(25-16-40)61(44-9-5-3-6-10-44)48-28-20-42(21-29-48)50-32-34-52(67-50)55-59-57-58(69-55)60-56(70-57)53-35-33-51(68-53)43-22-30-49(31-23-43)62(45-11-7-4-8-12-45)47-26-17-41(18-27-47)19-36-54(64)66-38-37-65-2/h3-12,15-18,20-35H,13-14,19,36-38H2,1-2H3
InChIKeyWDPFWGQQWRNQPD-UHFFFAOYSA-N
XLogP16.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.31
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate (CID 58403210) is 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is COCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5sc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(CCC(C)=O)cc8)cc7)s6)nc5s4)s3)cc2)cc1.
What is the InChIKey of 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
The InChIKey is WDPFWGQQWRNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4O4S4/c1-39(63)13-14-40-15-24-46(25-16-40)61(44-9-5-3-6-10-44)48-28-20-42(21-29-48)50-32-34-52(67-50)55-59-57-58(69-55)60-56(70-57)53-35-33-51(68-53)43-22-30-49(31-23-43)62(45-11-7-4-8-12-45)47-26-17-41(18-27-47)19-36-54(64)66-38-37-65-2/h3-12,15-18,20-35H,13-14,19,36-38H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate?
2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate has a molecular weight of 993.31 g/mol, XLogP of 16.13, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[4-(N-[4-[5-[2-[5-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 58403210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).