6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate

C33H26ClNO6S — CID 68842709

IUPAC6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2.O=c1cc(-c2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H17NO5.C15H9ClOS/c1-22-18(21)13-5-2-3-6-14(13)19-17(20)12-7-8-15-16(11-12)24-10-4-9-23-15;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20);1-9H
InChIKeyRICUZIGGTMYRCG-UHFFFAOYSA-N
MW600.09 g/mol
LogP7.47
Rot. Bonds4

About 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate

6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate (PubChem CID 68842709) has the molecular formula C33H26ClNO6S and a molecular weight of 600.09 g/mol. Its IUPAC name is 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate.

Molecular Properties

Compound Name6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate
PubChem CID68842709
Molecular FormulaC33H26ClNO6S
Molecular Weight600.09 g/mol
Exact Mass599.12
IUPAC Name6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2.O=c1cc(-c2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H17NO5.C15H9ClOS/c1-22-18(21)13-5-2-3-6-14(13)19-17(20)12-7-8-15-16(11-12)24-10-4-9-23-15;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20);1-9H
InChIKeyRICUZIGGTMYRCG-UHFFFAOYSA-N
XLogP7.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate with MolForge

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17427560
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-phenylthiophene-3-carboxylate
CID 1042465
N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18278681
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N-(2-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 38999351
methyl 4-oxo-2-phenylthiochromene-8-carboxylate
CID 13297283
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate?
The IUPAC name of 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate (CID 68842709) is 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate.
What is the SMILES notation for 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate?
The canonical SMILES for 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2.O=c1cc(-c2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate?
The InChIKey is RICUZIGGTMYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5.C15H9ClOS/c1-22-18(21)13-5-2-3-6-14(13)19-17(20)12-7-8-15-16(11-12)24-10-4-9-23-15;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20);1-9H.
What are the key properties of 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate?
6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate has a molecular weight of 600.09 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenylthiochromen-4-one;methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate is sourced from PubChem (CID 68842709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).