3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid

C26H25Cl2N3O2S2 — CID 68800240

IUPAC3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(CC)c1ncc(CN(Cc2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1
InChIInChI=1S/C26H25Cl2N3O2S2/c1-3-30(4-2)26-29-14-20(34-26)16-31(15-18-10-11-19(27)12-21(18)28)22-13-23(35-24(22)25(32)33)17-8-6-5-7-9-17/h5-14H,3-4,15-16H2,1-2H3,(H,32,33)
InChIKeyBDDGTHKFVRAKTP-UHFFFAOYSA-N
MW546.55 g/mol
LogP7.93
Rot. Bonds10

About 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 68800240) has the molecular formula C26H25Cl2N3O2S2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID68800240
Molecular FormulaC26H25Cl2N3O2S2
Molecular Weight546.55 g/mol
Exact Mass545.08
IUPAC Name3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCCN(CC)c1ncc(CN(Cc2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1
InChIInChI=1S/C26H25Cl2N3O2S2/c1-3-30(4-2)26-29-14-20(34-26)16-31(15-18-10-11-19(27)12-21(18)28)22-13-23(35-24(22)25(32)33)17-8-6-5-7-9-17/h5-14H,3-4,15-16H2,1-2H3,(H,32,33)
InChIKeyBDDGTHKFVRAKTP-UHFFFAOYSA-N
XLogP7.93
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid (CID 68800240) is 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid is CCN(CC)c1ncc(CN(Cc2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2C(=O)O)s1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is BDDGTHKFVRAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2S2/c1-3-30(4-2)26-29-14-20(34-26)16-31(15-18-10-11-19(27)12-21(18)28)22-13-23(35-24(22)25(32)33)17-8-6-5-7-9-17/h5-14H,3-4,15-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 546.55 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl-[[2-(diethylamino)-1,3-thiazol-5-yl]methyl]amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 68800240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).