2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile

C36H36N4O4S3 — CID 123764626

IUPAC2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2sc(-c3cc(C#N)c(-c4c(OC)cc(N(C)C)cc4OC)s3)c(C)c2C)sc1-c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C36H36N4O4S3/c1-19-20(2)34(30-17-24(38-3)36(46-30)32-27(43-10)15-23(40(6)7)16-28(32)44-11)47-33(19)29-12-21(18-37)35(45-29)31-25(41-8)13-22(39(4)5)14-26(31)42-9/h12-17H,1-2,4-11H3
InChIKeyWSAHQTBYEISQEM-UHFFFAOYSA-N
MW684.91 g/mol
LogP9.74
Rot. Bonds10

About 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile

2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile (PubChem CID 123764626) has the molecular formula C36H36N4O4S3 and a molecular weight of 684.91 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile
PubChem CID123764626
Molecular FormulaC36H36N4O4S3
Molecular Weight684.91 g/mol
Exact Mass684.19
IUPAC Name2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile
SMILES[C-]#[N+]c1cc(-c2sc(-c3cc(C#N)c(-c4c(OC)cc(N(C)C)cc4OC)s3)c(C)c2C)sc1-c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C36H36N4O4S3/c1-19-20(2)34(30-17-24(38-3)36(46-30)32-27(43-10)15-23(40(6)7)16-28(32)44-11)47-33(19)29-12-21(18-37)35(45-29)31-25(41-8)13-22(39(4)5)14-26(31)42-9/h12-17H,1-2,4-11H3
InChIKeyWSAHQTBYEISQEM-UHFFFAOYSA-N
XLogP9.74
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile (CID 123764626) is 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile is [C-]#[N+]c1cc(-c2sc(-c3cc(C#N)c(-c4c(OC)cc(N(C)C)cc4OC)s3)c(C)c2C)sc1-c1c(OC)cc(N(C)C)cc1OC.
What is the InChIKey of 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile?
The InChIKey is WSAHQTBYEISQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4S3/c1-19-20(2)34(30-17-24(38-3)36(46-30)32-27(43-10)15-23(40(6)7)16-28(32)44-11)47-33(19)29-12-21(18-37)35(45-29)31-25(41-8)13-22(39(4)5)14-26(31)42-9/h12-17H,1-2,4-11H3.
What are the key properties of 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile?
2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile has a molecular weight of 684.91 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-4-isocyanothiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 123764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).