2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride

C43H40ClN3O5S2 — CID 174445505

IUPAC2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride
SMILESCl.NC(=O)CC1C=CC=CS1(=O)=O.NC(C(=O)N(O)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)c1ccccc1
InChIInChI=1S/C36H30N2O2S.C7H9NO3S.ClH/c37-35(24-8-2-1-3-9-24)36(39)38(40)28-11-6-10-26(22-28)33-19-20-34(41-33)27-15-16-30-25(21-27)14-18-31-29-12-5-4-7-23(29)13-17-32(30)31;8-7(9)5-6-3-1-2-4-12(6,10)11;/h1-12,14,18-22,35,40H,13,15-17,37H2;1-4,6H,5H2,(H2,8,9);1H
InChIKeyYIQMMXOIYWKFOZ-UHFFFAOYSA-N
MW778.40 g/mol
LogP8.24
Rot. Bonds7

About 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride

2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride (PubChem CID 174445505) has the molecular formula C43H40ClN3O5S2 and a molecular weight of 778.40 g/mol. Its IUPAC name is 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride
PubChem CID174445505
Molecular FormulaC43H40ClN3O5S2
Molecular Weight778.40 g/mol
Exact Mass777.21
IUPAC Name2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride
SMILESCl.NC(=O)CC1C=CC=CS1(=O)=O.NC(C(=O)N(O)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)c1ccccc1
InChIInChI=1S/C36H30N2O2S.C7H9NO3S.ClH/c37-35(24-8-2-1-3-9-24)36(39)38(40)28-11-6-10-26(22-28)33-19-20-34(41-33)27-15-16-30-25(21-27)14-18-31-29-12-5-4-7-23(29)13-17-32(30)31;8-7(9)5-6-3-1-2-4-12(6,10)11;/h1-12,14,18-22,35,40H,13,15-17,37H2;1-4,6H,5H2,(H2,8,9);1H
InChIKeyYIQMMXOIYWKFOZ-UHFFFAOYSA-N
XLogP8.24
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.40
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
CID 174445276
2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;2-(4-fluorophenoxy)-N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431478
N-hydroxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]propanamide
CID 174431463
N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
CID 174431542
2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 174431369
N-hydroxy-2-(methanesulfonamido)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431557
N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431423
ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate
CID 175238494
N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174445307
2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
CID 174431383
tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 175237255
N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide
CID 175238482

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride (CID 174445505) is 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride is Cl.NC(=O)CC1C=CC=CS1(=O)=O.NC(C(=O)N(O)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)c1ccccc1.
What is the InChIKey of 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride?
The InChIKey is YIQMMXOIYWKFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2S.C7H9NO3S.ClH/c37-35(24-8-2-1-3-9-24)36(39)38(40)28-11-6-10-26(22-28)33-19-20-34(41-33)27-15-16-30-25(21-27)14-18-31-29-12-5-4-7-23(29)13-17-32(30)31;8-7(9)5-6-3-1-2-4-12(6,10)11;/h1-12,14,18-22,35,40H,13,15-17,37H2;1-4,6H,5H2,(H2,8,9);1H.
What are the key properties of 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride?
2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride has a molecular weight of 778.40 g/mol, XLogP of 8.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 174445505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).