4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

C32H40N2O4S2 — CID 122634734

IUPAC4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)cc(OC)c1-c1sc(-c2sc(-c3c(OC)cc(N(C)C)cc3OC)c(C)c2C)c(C)c1C
InChIInChI=1S/C32H40N2O4S2/c1-17-19(3)31(39-29(17)27-23(35-9)13-21(33(5)6)14-24(27)36-10)32-20(4)18(2)30(40-32)28-25(37-11)15-22(34(7)8)16-26(28)38-12/h13-16H,1-12H3
InChIKeySGRNFBMUQMVKMH-UHFFFAOYSA-N
MW580.82 g/mol
LogP8.21
Rot. Bonds9

About 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (PubChem CID 122634734) has the molecular formula C32H40N2O4S2 and a molecular weight of 580.82 g/mol. Its IUPAC name is 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
PubChem CID122634734
Molecular FormulaC32H40N2O4S2
Molecular Weight580.82 g/mol
Exact Mass580.24
IUPAC Name4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)cc(OC)c1-c1sc(-c2sc(-c3c(OC)cc(N(C)C)cc3OC)c(C)c2C)c(C)c1C
InChIInChI=1S/C32H40N2O4S2/c1-17-19(3)31(39-29(17)27-23(35-9)13-21(33(5)6)14-24(27)36-10)32-20(4)18(2)30(40-32)28-25(37-11)15-22(34(7)8)16-26(28)38-12/h13-16H,1-12H3
InChIKeySGRNFBMUQMVKMH-UHFFFAOYSA-N
XLogP8.21
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Dicyanomethylene-4-(2-(5-(2-(2,6-dimethoxy-4-(dibutylamino)phenyl)vinyl)-2-thienyl)vinyl)-5-phenyl-5-trifluoromethyl-2,5-dihydrofuran-3-carbonitrile
CID 88549020
2-[3-Cyano-4-[2-[5-[2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 140586439
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
CID 102103645
N,N-dibutyl-3,5-dimethoxy-4-[(E)-2-thiophen-2-ylethenyl]aniline
CID 68009122
2-[2-(4-Dibutylamino-2,6-dimethoxyphenyl)vinyl]thiophene
CID 68009125
(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
CID 68171072
(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-3-carbonitrile
CID 68171073
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549587
N,N-dibutyl-4-[(1E,3E)-4-[5-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-3-methoxyaniline
CID 88856731
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88857320
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88857447
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88857622

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The IUPAC name of 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (CID 122634734) is 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is COc1cc(N(C)C)cc(OC)c1-c1sc(-c2sc(-c3c(OC)cc(N(C)C)cc3OC)c(C)c2C)c(C)c1C.
What is the InChIKey of 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The InChIKey is SGRNFBMUQMVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4S2/c1-17-19(3)31(39-29(17)27-23(35-9)13-21(33(5)6)14-24(27)36-10)32-20(4)18(2)30(40-32)28-25(37-11)15-22(34(7)8)16-26(28)38-12/h13-16H,1-12H3.
What are the key properties of 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline has a molecular weight of 580.82 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is sourced from PubChem (CID 122634734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).