5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol

C20H17ClN2O3S2 — CID 136703213

IUPAC5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol
SMILESO=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2O)cc1)N1CCc2sccc2C1
InChIInChI=1S/C20H17ClN2O3S2/c21-16-2-1-14(19(24)11-16)12-22-17-3-5-18(6-4-17)28(25,26)23-9-7-20-15(13-23)8-10-27-20/h1-6,8,10-12,24H,7,9,13H2/b22-12+
InChIKeyZMIZONWLNJPSGP-WSDLNYQXSA-N
MW432.95 g/mol
LogP4.60
Rot. Bonds4

About 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol

5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol (PubChem CID 136703213) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol
PubChem CID136703213
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol
SMILESO=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2O)cc1)N1CCc2sccc2C1
InChIInChI=1S/C20H17ClN2O3S2/c21-16-2-1-14(19(24)11-16)12-22-17-3-5-18(6-4-17)28(25,26)23-9-7-20-15(13-23)8-10-27-20/h1-6,8,10-12,24H,7,9,13H2/b22-12+
InChIKeyZMIZONWLNJPSGP-WSDLNYQXSA-N
XLogP4.60
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol?
The IUPAC name of 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol (CID 136703213) is 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol is O=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2O)cc1)N1CCc2sccc2C1.
What is the InChIKey of 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol?
The InChIKey is ZMIZONWLNJPSGP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c21-16-2-1-14(19(24)11-16)12-22-17-3-5-18(6-4-17)28(25,26)23-9-7-20-15(13-23)8-10-27-20/h1-6,8,10-12,24H,7,9,13H2/b22-12+.
What are the key properties of 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol?
5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol has a molecular weight of 432.95 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 136703213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).