5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine

C63H78N2O6S2 — CID 123957235

IUPAC5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine
SMILESC=C(C)c1ccc(N(c2ccc(C3OCCO3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(C(=CC)SCN(c4ccccc4)c4ccc(C(OC)OC)cc4)cc3OCCCCCCCC)s2)cc1
InChIInChI=1S/C63H78N2O6S2/c1-8-11-13-15-17-22-40-68-57-45-56(60-38-39-61(73-60)65(53-34-26-48(27-35-53)47(4)5)54-36-30-50(31-37-54)63-70-42-43-71-63)58(69-41-23-18-16-14-12-9-2)44-55(57)59(10-3)72-46-64(51-24-20-19-21-25-51)52-32-28-49(29-33-52)62(66-6)67-7/h10,19-21,24-39,44-45,62-63H,4,8-9,11-18,22-23,40-43,46H2,1-3,5-7H3
InChIKeyILHPPPSDIYHKAT-UHFFFAOYSA-N
MW1023.46 g/mol
LogP18.62
Rot. Bonds31

About 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine

5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine (PubChem CID 123957235) has the molecular formula C63H78N2O6S2 and a molecular weight of 1023.46 g/mol. Its IUPAC name is 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine.

Molecular Properties

Compound Name5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine
PubChem CID123957235
Molecular FormulaC63H78N2O6S2
Molecular Weight1023.46 g/mol
Exact Mass1022.53
IUPAC Name5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine
SMILESC=C(C)c1ccc(N(c2ccc(C3OCCO3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(C(=CC)SCN(c4ccccc4)c4ccc(C(OC)OC)cc4)cc3OCCCCCCCC)s2)cc1
InChIInChI=1S/C63H78N2O6S2/c1-8-11-13-15-17-22-40-68-57-45-56(60-38-39-61(73-60)65(53-34-26-48(27-35-53)47(4)5)54-36-30-50(31-37-54)63-70-42-43-71-63)58(69-41-23-18-16-14-12-9-2)44-55(57)59(10-3)72-46-64(51-24-20-19-21-25-51)52-32-28-49(29-33-52)62(66-6)67-7/h10,19-21,24-39,44-45,62-63H,4,8-9,11-18,22-23,40-43,46H2,1-3,5-7H3
InChIKeyILHPPPSDIYHKAT-UHFFFAOYSA-N
XLogP18.62
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.46
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine?
The IUPAC name of 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine (CID 123957235) is 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine.
What is the SMILES notation for 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine?
The canonical SMILES for 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine is C=C(C)c1ccc(N(c2ccc(C3OCCO3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(C(=CC)SCN(c4ccccc4)c4ccc(C(OC)OC)cc4)cc3OCCCCCCCC)s2)cc1.
What is the InChIKey of 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine?
The InChIKey is ILHPPPSDIYHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H78N2O6S2/c1-8-11-13-15-17-22-40-68-57-45-56(60-38-39-61(73-60)65(53-34-26-48(27-35-53)47(4)5)54-36-30-50(31-37-54)63-70-42-43-71-63)58(69-41-23-18-16-14-12-9-2)44-55(57)59(10-3)72-46-64(51-24-20-19-21-25-51)52-32-28-49(29-33-52)62(66-6)67-7/h10,19-21,24-39,44-45,62-63H,4,8-9,11-18,22-23,40-43,46H2,1-3,5-7H3.
What are the key properties of 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine?
5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine has a molecular weight of 1023.46 g/mol, XLogP of 18.62, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine is sourced from PubChem (CID 123957235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).