3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H9ClN2O3S — CID 76907033

IUPAC3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2ccc(Cl)cn2)s1
InChIInChI=1S/C13H9ClN2O3S/c14-8-1-5-11(15-7-8)16-13(19)10-4-2-9(20-10)3-6-12(17)18/h1-7H,(H,17,18)(H,15,16,19)
InChIKeyBCJBDMNKXNMSPF-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.15
Rot. Bonds4

About 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907033) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76907033
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)Nc2ccc(Cl)cn2)s1
InChIInChI=1S/C13H9ClN2O3S/c14-8-1-5-11(15-7-8)16-13(19)10-4-2-9(20-10)3-6-12(17)18/h1-7H,(H,17,18)(H,15,16,19)
InChIKeyBCJBDMNKXNMSPF-UHFFFAOYSA-N
XLogP3.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76907033) is 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)Nc2ccc(Cl)cn2)s1.
What is the InChIKey of 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BCJBDMNKXNMSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-8-1-5-11(15-7-8)16-13(19)10-4-2-9(20-10)3-6-12(17)18/h1-7H,(H,17,18)(H,15,16,19).
What are the key properties of 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).