3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid

C19H18Cl2N2O4S3 — CID 139687264

IUPAC3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2cc(Cl)sc2Cl)c(Cc2cccnc2)s1
InChIInChI=1S/C19H18Cl2N2O4S3/c20-17-10-16(19(21)29-17)30(26,27)23-7-5-13-9-14(3-4-18(24)25)28-15(13)8-12-2-1-6-22-11-12/h1-2,6,9-11,23H,3-5,7-8H2,(H,24,25)
InChIKeyLTFCLDGVMJZYCE-UHFFFAOYSA-N
MW505.47 g/mol
LogP4.64
Rot. Bonds10

About 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid

3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid (PubChem CID 139687264) has the molecular formula C19H18Cl2N2O4S3 and a molecular weight of 505.47 g/mol. Its IUPAC name is 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
PubChem CID139687264
Molecular FormulaC19H18Cl2N2O4S3
Molecular Weight505.47 g/mol
Exact Mass503.98
IUPAC Name3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2cc(Cl)sc2Cl)c(Cc2cccnc2)s1
InChIInChI=1S/C19H18Cl2N2O4S3/c20-17-10-16(19(21)29-17)30(26,27)23-7-5-13-9-14(3-4-18(24)25)28-15(13)8-12-2-1-6-22-11-12/h1-2,6,9-11,23H,3-5,7-8H2,(H,24,25)
InChIKeyLTFCLDGVMJZYCE-UHFFFAOYSA-N
XLogP4.64
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid (CID 139687264) is 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2cc(Cl)sc2Cl)c(Cc2cccnc2)s1.
What is the InChIKey of 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid?
The InChIKey is LTFCLDGVMJZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S3/c20-17-10-16(19(21)29-17)30(26,27)23-7-5-13-9-14(3-4-18(24)25)28-15(13)8-12-2-1-6-22-11-12/h1-2,6,9-11,23H,3-5,7-8H2,(H,24,25).
What are the key properties of 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid?
3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid has a molecular weight of 505.47 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 139687264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).