3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H10Cl2N2O3S — CID 77034071

IUPAC3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)s1
InChIInChI=1S/C13H10Cl2N2O3S/c14-9-5-10(17-12(9)15)13(20)16-6-8-2-1-7(21-8)3-4-11(18)19/h1-5,17H,6H2,(H,16,20)(H,18,19)
InChIKeyKGVASCNPHCXBOE-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.41
Rot. Bonds5

About 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77034071) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77034071
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)s1
InChIInChI=1S/C13H10Cl2N2O3S/c14-9-5-10(17-12(9)15)13(20)16-6-8-2-1-7(21-8)3-4-11(18)19/h1-5,17H,6H2,(H,16,20)(H,18,19)
InChIKeyKGVASCNPHCXBOE-UHFFFAOYSA-N
XLogP3.41
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77034071) is 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)s1.
What is the InChIKey of 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KGVASCNPHCXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c14-9-5-10(17-12(9)15)13(20)16-6-8-2-1-7(21-8)3-4-11(18)19/h1-5,17H,6H2,(H,16,20)(H,18,19).
What are the key properties of 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 345.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).