bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone

C21H10Cl2N2O5S2 — CID 88595016

IUPACbis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone
SMILESO=C(c1sccc1-c1cc([N+](=O)[O-])ccc1Cl)c1sccc1-c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H10Cl2N2O5S2/c22-17-3-1-11(24(27)28)9-15(17)13-5-7-31-20(13)19(26)21-14(6-8-32-21)16-10-12(25(29)30)2-4-18(16)23/h1-10H
InChIKeyFZKRYYRNFYLGCS-UHFFFAOYSA-N
MW505.36 g/mol
LogP7.50
Rot. Bonds6

About bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone

bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone (PubChem CID 88595016) has the molecular formula C21H10Cl2N2O5S2 and a molecular weight of 505.36 g/mol. Its IUPAC name is bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Namebis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone
PubChem CID88595016
Molecular FormulaC21H10Cl2N2O5S2
Molecular Weight505.36 g/mol
Exact Mass503.94
IUPAC Namebis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone
SMILESO=C(c1sccc1-c1cc([N+](=O)[O-])ccc1Cl)c1sccc1-c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H10Cl2N2O5S2/c22-17-3-1-11(24(27)28)9-15(17)13-5-7-31-20(13)19(26)21-14(6-8-32-21)16-10-12(25(29)30)2-4-18(16)23/h1-10H
InChIKeyFZKRYYRNFYLGCS-UHFFFAOYSA-N
XLogP7.50
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone?
The IUPAC name of bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone (CID 88595016) is bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone.
What is the SMILES notation for bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone?
The canonical SMILES for bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone is O=C(c1sccc1-c1cc([N+](=O)[O-])ccc1Cl)c1sccc1-c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone?
The InChIKey is FZKRYYRNFYLGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2N2O5S2/c22-17-3-1-11(24(27)28)9-15(17)13-5-7-31-20(13)19(26)21-14(6-8-32-21)16-10-12(25(29)30)2-4-18(16)23/h1-10H.
What are the key properties of bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone?
bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone has a molecular weight of 505.36 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-chloro-5-nitrophenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 88595016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).