2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one

C18H12O3S — CID 56666525

IUPAC2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccsc1
InChIInChI=1S/C18H12O3S/c19-17(12-7-8-22-10-12)15-9-14-13-4-2-1-3-11(13)5-6-16(14)21-18(15)20/h1-8,10,15H,9H2
InChIKeyPFRGYEDKDLTOGY-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.86
Rot. Bonds2

About 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one

2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 56666525) has the molecular formula C18H12O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID56666525
Molecular FormulaC18H12O3S
Molecular Weight308.36 g/mol
Exact Mass308.05
IUPAC Name2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccsc1
InChIInChI=1S/C18H12O3S/c19-17(12-7-8-22-10-12)15-9-14-13-4-2-1-3-11(13)5-6-16(14)21-18(15)20/h1-8,10,15H,9H2
InChIKeyPFRGYEDKDLTOGY-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-1H-benzo[f]chromen-3(2H)-one
CID 16805603
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
Ethyl 2-fluoro-4-(4-oxo-2-thiophen-3-ylchromen-6-yl)benzoate
CID 44202180
6,7,10-Trimethoxy-2-thiophen-2-ylbenzo[h]chromen-4-one
CID 162648211
4-Thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630689
7-[(2,6-Difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
CID 59590504
Acetic acid, ((4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-
CID 3052162
Acetic acid, ((5,6,7,8-tetrahydro-4-(2-thienylcarbonyl)-1-naphthalenyl)oxy)-
CID 3052165
Acetic acid, ((4-(3-thienylcarbonyl)-1-naphthalenyl)oxy)-
CID 3052171
2-(5,7-Dimethyl-2-oxo-4-phenylchromen-6-yl)thiophene-3-carbaldehyde
CID 6540218
6-(3-Acetylthiophen-2-yl)-5,7-dimethyl-4-phenylchromen-2-one
CID 6540221

Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 56666525) is 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one is O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccsc1.
What is the InChIKey of 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is PFRGYEDKDLTOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O3S/c19-17(12-7-8-22-10-12)15-9-14-13-4-2-1-3-11(13)5-6-16(14)21-18(15)20/h1-8,10,15H,9H2.
What are the key properties of 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one?
2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 308.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 56666525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).