CID 91395349

C20H13ClNO3S- — CID 91395349

IUPAC—
SMILESC=[S-](=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(Cl)cc43)o2)cc1
InChIInChI=1S/C20H13ClNO3S/c1-26(24)15-6-2-12(3-7-15)19-9-5-14(25-19)11-17-16-10-13(21)4-8-18(16)22-20(17)23/h2-11H,1H2,(H,22,23)/q-1
InChIKeyBKKRQHSWZYOPBN-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.85
Rot. Bonds3

About CID 91395349

CID 91395349 (PubChem CID 91395349) has the molecular formula C20H13ClNO3S- and a molecular weight of 382.85 g/mol.

Molecular Properties

Compound NameCID 91395349
PubChem CID91395349
Molecular FormulaC20H13ClNO3S-
Molecular Weight382.85 g/mol
Exact Mass382.03
IUPAC Name—
SMILESC=[S-](=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(Cl)cc43)o2)cc1
InChIInChI=1S/C20H13ClNO3S/c1-26(24)15-6-2-12(3-7-15)19-9-5-14(25-19)11-17-16-10-13(21)4-8-18(16)22-20(17)23/h2-11H,1H2,(H,22,23)/q-1
InChIKeyBKKRQHSWZYOPBN-UHFFFAOYSA-N
XLogP4.85
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91395349?
The IUPAC name of CID 91395349 (CID 91395349) is not available.
What is the SMILES notation for CID 91395349?
The canonical SMILES for CID 91395349 is C=[S-](=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(Cl)cc43)o2)cc1.
What is the InChIKey of CID 91395349?
The InChIKey is BKKRQHSWZYOPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClNO3S/c1-26(24)15-6-2-12(3-7-15)19-9-5-14(25-19)11-17-16-10-13(21)4-8-18(16)22-20(17)23/h2-11H,1H2,(H,22,23)/q-1.
What are the key properties of CID 91395349?
CID 91395349 has a molecular weight of 382.85 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91395349 is sourced from PubChem (CID 91395349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).