5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine

C16H13ClN2O2S2 — CID 90971757

IUPAC5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine
SMILESCc1ccccc1N(c1csc(-c2ccc(Cl)cn2)c1)S(=O)O
InChIInChI=1S/C16H13ClN2O2S2/c1-11-4-2-3-5-15(11)19(23(20)21)13-8-16(22-10-13)14-7-6-12(17)9-18-14/h2-10H,1H3,(H,20,21)
InChIKeyQNDALENWTQYJCH-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.05
Rot. Bonds4

About 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine

5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine (PubChem CID 90971757) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine
PubChem CID90971757
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine
SMILESCc1ccccc1N(c1csc(-c2ccc(Cl)cn2)c1)S(=O)O
InChIInChI=1S/C16H13ClN2O2S2/c1-11-4-2-3-5-15(11)19(23(20)21)13-8-16(22-10-13)14-7-6-12(17)9-18-14/h2-10H,1H3,(H,20,21)
InChIKeyQNDALENWTQYJCH-UHFFFAOYSA-N
XLogP5.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine?
The IUPAC name of 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine (CID 90971757) is 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine?
The canonical SMILES for 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine is Cc1ccccc1N(c1csc(-c2ccc(Cl)cn2)c1)S(=O)O.
What is the InChIKey of 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine?
The InChIKey is QNDALENWTQYJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-11-4-2-3-5-15(11)19(23(20)21)13-8-16(22-10-13)14-7-6-12(17)9-18-14/h2-10H,1H3,(H,20,21).
What are the key properties of 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine?
5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine has a molecular weight of 364.88 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-methyl-N-sulfinoanilino)thiophen-2-yl]pyridine is sourced from PubChem (CID 90971757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).