2-(3-methylthiophen-2-yl)porphyrin

C25H16N4S — CID 174576579

IUPAC2-(3-methylthiophen-2-yl)porphyrin
SMILESCc1ccsc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C25H16N4S/c1-15-8-9-30-25(15)23-13-22-12-20-5-4-18(27-20)10-16-2-3-17(26-16)11-19-6-7-21(28-19)14-24(23)29-22/h2-14H,1H3/b16-10-,17-11-,18-10-,19-11-,20-12-,21-14-,22-12-,24-14-
InChIKeySQEFWVUGLXDFPB-NGJHACKXSA-N
MW404.50 g/mol
LogP5.48
Rot. Bonds1

About 2-(3-methylthiophen-2-yl)porphyrin

2-(3-methylthiophen-2-yl)porphyrin (PubChem CID 174576579) has the molecular formula C25H16N4S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)porphyrin.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)porphyrin
PubChem CID174576579
Molecular FormulaC25H16N4S
Molecular Weight404.50 g/mol
Exact Mass404.11
IUPAC Name2-(3-methylthiophen-2-yl)porphyrin
SMILESCc1ccsc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C25H16N4S/c1-15-8-9-30-25(15)23-13-22-12-20-5-4-18(27-20)10-16-2-3-17(26-16)11-19-6-7-21(28-19)14-24(23)29-22/h2-14H,1H3/b16-10-,17-11-,18-10-,19-11-,20-12-,21-14-,22-12-,24-14-
InChIKeySQEFWVUGLXDFPB-NGJHACKXSA-N
XLogP5.48
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)porphyrin?
The IUPAC name of 2-(3-methylthiophen-2-yl)porphyrin (CID 174576579) is 2-(3-methylthiophen-2-yl)porphyrin.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)porphyrin?
The canonical SMILES for 2-(3-methylthiophen-2-yl)porphyrin is Cc1ccsc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-(3-methylthiophen-2-yl)porphyrin?
The InChIKey is SQEFWVUGLXDFPB-NGJHACKXSA-N. The full InChI is InChI=1S/C25H16N4S/c1-15-8-9-30-25(15)23-13-22-12-20-5-4-18(27-20)10-16-2-3-17(26-16)11-19-6-7-21(28-19)14-24(23)29-22/h2-14H,1H3/b16-10-,17-11-,18-10-,19-11-,20-12-,21-14-,22-12-,24-14-.
What are the key properties of 2-(3-methylthiophen-2-yl)porphyrin?
2-(3-methylthiophen-2-yl)porphyrin has a molecular weight of 404.50 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)porphyrin is sourced from PubChem (CID 174576579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).