N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide

C22H21FN2O4S3 — CID 41173523

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H21FN2O4S3/c1-25(32(27,28)22-3-2-11-31-22)16-5-7-17(8-6-16)29-14-21(26)24-19-10-12-30-20-9-4-15(23)13-18(19)20/h2-9,11,13,19H,10,12,14H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyUGSLBHVKXLEDPX-LJQANCHMSA-N
MW492.62 g/mol
LogP4.44
Rot. Bonds7

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide (PubChem CID 41173523) has the molecular formula C22H21FN2O4S3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
PubChem CID41173523
Molecular FormulaC22H21FN2O4S3
Molecular Weight492.62 g/mol
Exact Mass492.06
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H21FN2O4S3/c1-25(32(27,28)22-3-2-11-31-22)16-5-7-17(8-6-16)29-14-21(26)24-19-10-12-30-20-9-4-15(23)13-18(19)20/h2-9,11,13,19H,10,12,14H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyUGSLBHVKXLEDPX-LJQANCHMSA-N
XLogP4.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide (CID 41173523) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide is CN(c1ccc(OCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
The InChIKey is UGSLBHVKXLEDPX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN2O4S3/c1-25(32(27,28)22-3-2-11-31-22)16-5-7-17(8-6-16)29-14-21(26)24-19-10-12-30-20-9-4-15(23)13-18(19)20/h2-9,11,13,19H,10,12,14H2,1H3,(H,24,26)/t19-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide has a molecular weight of 492.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide is sourced from PubChem (CID 41173523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).