(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

C21H16ClNO5S2 — CID 52945443

IUPAC(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO5S2/c1-14-10-11-29-19(14)12-20(21(24)16-4-8-18(9-5-16)23(25)26)30(27,28)13-15-2-6-17(22)7-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyAKUNTQSPWDIKTF-UDWIEESQSA-N
MW461.95 g/mol
LogP5.46
Rot. Bonds7

About (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 52945443) has the molecular formula C21H16ClNO5S2 and a molecular weight of 461.95 g/mol. Its IUPAC name is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID52945443
Molecular FormulaC21H16ClNO5S2
Molecular Weight461.95 g/mol
Exact Mass461.02
IUPAC Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO5S2/c1-14-10-11-29-19(14)12-20(21(24)16-4-8-18(9-5-16)23(25)26)30(27,28)13-15-2-6-17(22)7-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyAKUNTQSPWDIKTF-UDWIEESQSA-N
XLogP5.46
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 52945443) is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is Cc1ccsc1/C=C(\C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is AKUNTQSPWDIKTF-UDWIEESQSA-N. The full InChI is InChI=1S/C21H16ClNO5S2/c1-14-10-11-29-19(14)12-20(21(24)16-4-8-18(9-5-16)23(25)26)30(27,28)13-15-2-6-17(22)7-3-15/h2-12H,13H2,1H3/b20-12+.
What are the key properties of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 461.95 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 52945443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).