3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide

C23H22ClNO3S2 — CID 19127898

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N(C/C=C/c3ccccc3)C3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C23H22ClNO3S2/c1-16-9-10-19-20(14-16)29-22(21(19)24)23(26)25(18-11-13-30(27,28)15-18)12-5-8-17-6-3-2-4-7-17/h2-10,14,18H,11-13,15H2,1H3/b8-5+
InChIKeyHZDHYWICVXGSON-VMPITWQZSA-N
MW460.02 g/mol
LogP5.21
Rot. Bonds5

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide (PubChem CID 19127898) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
PubChem CID19127898
Molecular FormulaC23H22ClNO3S2
Molecular Weight460.02 g/mol
Exact Mass459.07
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N(C/C=C/c3ccccc3)C3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C23H22ClNO3S2/c1-16-9-10-19-20(14-16)29-22(21(19)24)23(26)25(18-11-13-30(27,28)15-18)12-5-8-17-6-3-2-4-7-17/h2-10,14,18H,11-13,15H2,1H3/b8-5+
InChIKeyHZDHYWICVXGSON-VMPITWQZSA-N
XLogP5.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide (CID 19127898) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)N(C/C=C/c3ccccc3)C3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HZDHYWICVXGSON-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-16-9-10-19-20(14-16)29-22(21(19)24)23(26)25(18-11-13-30(27,28)15-18)12-5-8-17-6-3-2-4-7-17/h2-10,14,18H,11-13,15H2,1H3/b8-5+.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide has a molecular weight of 460.02 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-N-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).