3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C23H28N2O5S — CID 110554938

IUPAC3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C23H28N2O5S/c1-4-13-30-18-9-6-5-8-17(18)25-22(26)20(19-10-7-16-31-19)21(23(25)27)24(11-14-28-2)12-15-29-3/h5-10,16H,4,11-15H2,1-3H3
InChIKeyHQXKHSBERWTXIH-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.42
Rot. Bonds12

About 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554938) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554938
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N(CCOC)CCOC)C1=O
InChIInChI=1S/C23H28N2O5S/c1-4-13-30-18-9-6-5-8-17(18)25-22(26)20(19-10-7-16-31-19)21(23(25)27)24(11-14-28-2)12-15-29-3/h5-10,16H,4,11-15H2,1-3H3
InChIKeyHQXKHSBERWTXIH-UHFFFAOYSA-N
XLogP3.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555499
3-[bis(2-methoxyethyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110555434
3-(4-methylpiperazin-1-yl)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554932
3-[bis(2-methoxyethyl)amino]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577720
3-(3-ethoxyanilino)-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592055
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
3-[benzyl(ethyl)amino]-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555175
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
3-hydroxy-4-(4-methoxyphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110580995
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554033
3-(N-ethylanilino)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555342

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554938) is 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(c2cccs2)=C(N(CCOC)CCOC)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is HQXKHSBERWTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-13-30-18-9-6-5-8-17(18)25-22(26)20(19-10-7-16-31-19)21(23(25)27)24(11-14-28-2)12-15-29-3/h5-10,16H,4,11-15H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 444.55 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-1-(2-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).