N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H18FNO4S — CID 51247483

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2CCSc3ccc(F)cc32)cc2c1OCCO2
InChIInChI=1S/C19H18FNO4S/c1-23-15-8-11(9-16-18(15)25-6-5-24-16)19(22)21-14-4-7-26-17-3-2-12(20)10-13(14)17/h2-3,8-10,14H,4-7H2,1H3,(H,21,22)
InChIKeyYQLGVICUPAVGJA-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.57
Rot. Bonds3

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 51247483) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID51247483
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC2CCSc3ccc(F)cc32)cc2c1OCCO2
InChIInChI=1S/C19H18FNO4S/c1-23-15-8-11(9-16-18(15)25-6-5-24-16)19(22)21-14-4-7-26-17-3-2-12(20)10-13(14)17/h2-3,8-10,14H,4-7H2,1H3,(H,21,22)
InChIKeyYQLGVICUPAVGJA-UHFFFAOYSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 51247483) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NC2CCSc3ccc(F)cc32)cc2c1OCCO2.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YQLGVICUPAVGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-23-15-8-11(9-16-18(15)25-6-5-24-16)19(22)21-14-4-7-26-17-3-2-12(20)10-13(14)17/h2-3,8-10,14H,4-7H2,1H3,(H,21,22).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 375.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 51247483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).