(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid

C22H21NO5S — CID 101230383

IUPAC(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C2/Sc3c(C(=O)O)cccc3C2=O)cc1
InChIInChI=1S/C22H21NO5S/c1-22(2,3)28-21(27)23-12-14-9-7-13(8-10-14)11-17-18(24)15-5-4-6-16(20(25)26)19(15)29-17/h4-11H,12H2,1-3H3,(H,23,27)(H,25,26)/b17-11+
InChIKeyGRSLBRVCRAFQFJ-GZTJUZNOSA-N
MW411.48 g/mol
LogP4.74
Rot. Bonds4

About (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid

(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid (PubChem CID 101230383) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid
PubChem CID101230383
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C2/Sc3c(C(=O)O)cccc3C2=O)cc1
InChIInChI=1S/C22H21NO5S/c1-22(2,3)28-21(27)23-12-14-9-7-13(8-10-14)11-17-18(24)15-5-4-6-16(20(25)26)19(15)29-17/h4-11H,12H2,1-3H3,(H,23,27)(H,25,26)/b17-11+
InChIKeyGRSLBRVCRAFQFJ-GZTJUZNOSA-N
XLogP4.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[[4-[(benzylideneamino)methyl]phenyl]methyl]carbamate
CID 101473638
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
CID 82581311
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid
CID 20822934
2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 146403824
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid?
The IUPAC name of (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid (CID 101230383) is (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(/C=C2/Sc3c(C(=O)O)cccc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid?
The InChIKey is GRSLBRVCRAFQFJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-22(2,3)28-21(27)23-12-14-9-7-13(8-10-14)11-17-18(24)15-5-4-6-16(20(25)26)19(15)29-17/h4-11H,12H2,1-3H3,(H,23,27)(H,25,26)/b17-11+.
What are the key properties of (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid?
(2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]-3-oxo-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 101230383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).