N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide

C19H12BrNO3S — CID 22310643

IUPACN-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)c(Br)c1
InChIInChI=1S/C19H12BrNO3S/c1-10-6-7-14(13(20)8-10)21-18(22)16-9-12-17(25-16)11-4-2-3-5-15(11)24-19(12)23/h2-9H,1H3,(H,21,22)
InChIKeyNUDOMVZMUDWBSY-UHFFFAOYSA-N
MW414.28 g/mol
LogP5.33
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide

N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 22310643) has the molecular formula C19H12BrNO3S and a molecular weight of 414.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID22310643
Molecular FormulaC19H12BrNO3S
Molecular Weight414.28 g/mol
Exact Mass412.97
IUPAC NameN-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)c(Br)c1
InChIInChI=1S/C19H12BrNO3S/c1-10-6-7-14(13(20)8-10)21-18(22)16-9-12-17(25-16)11-4-2-3-5-15(11)24-19(12)23/h2-9H,1H3,(H,21,22)
InChIKeyNUDOMVZMUDWBSY-UHFFFAOYSA-N
XLogP5.33
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methyl-2-pyridinyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 23827885
N-butan-2-yl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 5202934
N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 22423035
N-(2-bromo-4-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31504674
8-methyl-4-oxo-N-(1,3-thiazol-2-yl)thieno[3,2-c]chromene-2-carboxamide
CID 20865592
8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865578
N-(3-ethoxypropyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 22334383
8-methyl-4-oxo-N-[(1-phenylcyclopentyl)methyl]thieno[3,2-c]chromene-2-carboxamide
CID 20865567
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 6619696
N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865439
N-(2-bromo-4-methylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 7545590
N-(2-bromo-4-methylphenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7929835

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 22310643) is N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide is Cc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is NUDOMVZMUDWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO3S/c1-10-6-7-14(13(20)8-10)21-18(22)16-9-12-17(25-16)11-4-2-3-5-15(11)24-19(12)23/h2-9H,1H3,(H,21,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 414.28 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 22310643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).