(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide

C22H27BrN2O4S — CID 139362973

IUPAC(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide
SMILESCN(C)[C@H](CCC(=O)NC1CCS(=O)(=O)c2ccc(Br)cc21)Cc1ccc(O)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-25(2)17(13-15-3-7-18(26)8-4-15)6-10-22(27)24-20-11-12-30(28,29)21-9-5-16(23)14-19(20)21/h3-5,7-9,14,17,20,26H,6,10-13H2,1-2H3,(H,24,27)/t17-,20?/m1/s1
InChIKeyZUXYEBNBSVWAED-DIAVIDTQSA-N
MW495.44 g/mol
LogP3.44
Rot. Bonds7

About (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide

(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide (PubChem CID 139362973) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide.

Molecular Properties

Compound Name(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide
PubChem CID139362973
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide
SMILESCN(C)[C@H](CCC(=O)NC1CCS(=O)(=O)c2ccc(Br)cc21)Cc1ccc(O)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-25(2)17(13-15-3-7-18(26)8-4-15)6-10-22(27)24-20-11-12-30(28,29)21-9-5-16(23)14-19(20)21/h3-5,7-9,14,17,20,26H,6,10-13H2,1-2H3,(H,24,27)/t17-,20?/m1/s1
InChIKeyZUXYEBNBSVWAED-DIAVIDTQSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide?
The IUPAC name of (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide (CID 139362973) is (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide.
What is the SMILES notation for (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide?
The canonical SMILES for (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide is CN(C)[C@H](CCC(=O)NC1CCS(=O)(=O)c2ccc(Br)cc21)Cc1ccc(O)cc1.
What is the InChIKey of (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide?
The InChIKey is ZUXYEBNBSVWAED-DIAVIDTQSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-25(2)17(13-15-3-7-18(26)8-4-15)6-10-22(27)24-20-11-12-30(28,29)21-9-5-16(23)14-19(20)21/h3-5,7-9,14,17,20,26H,6,10-13H2,1-2H3,(H,24,27)/t17-,20?/m1/s1.
What are the key properties of (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide?
(4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide has a molecular weight of 495.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(dimethylamino)-5-(4-hydroxyphenyl)pentanamide is sourced from PubChem (CID 139362973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).