7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one

C22H20N2O2S — CID 142252690

IUPAC7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one
SMILESC/C=C(\C)c1ccc(-c2ccc(-c3cc4ccc(N)cc4oc3=O)s2)n1C
InChIInChI=1S/C22H20N2O2S/c1-4-13(2)17-7-8-18(24(17)3)21-10-9-20(27-21)16-11-14-5-6-15(23)12-19(14)26-22(16)25/h4-12H,23H2,1-3H3/b13-4+
InChIKeyJEEJQBHRJXASTD-YIXHJXPBSA-N
MW376.48 g/mol
LogP5.53
Rot. Bonds3

About 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one

7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one (PubChem CID 142252690) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one
PubChem CID142252690
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one
SMILESC/C=C(\C)c1ccc(-c2ccc(-c3cc4ccc(N)cc4oc3=O)s2)n1C
InChIInChI=1S/C22H20N2O2S/c1-4-13(2)17-7-8-18(24(17)3)21-10-9-20(27-21)16-11-14-5-6-15(23)12-19(14)26-22(16)25/h4-12H,23H2,1-3H3/b13-4+
InChIKeyJEEJQBHRJXASTD-YIXHJXPBSA-N
XLogP5.53
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(diethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 1831259
7-(diethylamino)-3-{2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 389243
3-[4-Acetyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]chromen-2-one
CID 102442490
7-Diethylamino-3-(2-(thiophen-2-yl)thiazol4-yl)coumarin
CID 156024735
5-(4-(7-(Diethylamino)-2-oxo-2h-chromen3-yl)thiazol-2-yl)-thiophene-2-carbaldehyde
CID 156024767
2-Cyano-3-(5-(4-(7-(diethylamino)-2-oxo2h-chromen-3-yl)-thiazol-2-yl)thiophen-2-yl)acrylic acid
CID 156024845
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 16551211
3-{2-[7-(diethylamino)-2-imino-2H-chromen-3-yl]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 3879709
7-(diethylamino)-3-(2-phenyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 1729800
Phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate
CID 11479189
Ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
CID 15165204
7-(Diethylamino)-4-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)chromen-2-one
CID 20826386

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The IUPAC name of 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one (CID 142252690) is 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one.
What is the SMILES notation for 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The canonical SMILES for 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one is C/C=C(\C)c1ccc(-c2ccc(-c3cc4ccc(N)cc4oc3=O)s2)n1C.
What is the InChIKey of 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one?
The InChIKey is JEEJQBHRJXASTD-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-4-13(2)17-7-8-18(24(17)3)21-10-9-20(27-21)16-11-14-5-6-15(23)12-19(14)26-22(16)25/h4-12H,23H2,1-3H3/b13-4+.
What are the key properties of 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one?
7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one has a molecular weight of 376.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[5-[5-[(E)-but-2-en-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]chromen-2-one is sourced from PubChem (CID 142252690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).