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

C48H45FN2O7S2 — CID 174431478

IUPAC2-(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
SMILESNC(=O)CC1C=CC=CS1(=O)=O.O=C(COc1ccc(F)cc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
InChIInChI=1S/C41H36FNO4S.C7H9NO3S/c42-31-14-16-33(17-15-31)46-26-40(44)43(47-41-10-3-4-23-45-41)32-8-5-7-29(25-32)38-21-22-39(48-38)30-13-18-35-28(24-30)12-20-36-34-9-2-1-6-27(34)11-19-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h1-2,5-9,12,14-17,20-22,24-25,41H,3-4,10-11,13,18-19,23,26H2;1-4,6H,5H2,(H2,8,9)
InChIKeyFOPBPCZNDAVSIM-UHFFFAOYSA-N
MW845.03 g/mol
LogP9.41
Rot. Bonds10

About 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

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 (PubChem CID 174431478) has the molecular formula C48H45FN2O7S2 and a molecular weight of 845.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID174431478
Molecular FormulaC48H45FN2O7S2
Molecular Weight845.03 g/mol
Exact Mass844.27
IUPAC Name2-(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
SMILESNC(=O)CC1C=CC=CS1(=O)=O.O=C(COc1ccc(F)cc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
InChIInChI=1S/C41H36FNO4S.C7H9NO3S/c42-31-14-16-33(17-15-31)46-26-40(44)43(47-41-10-3-4-23-45-41)32-8-5-7-29(25-32)38-21-22-39(48-38)30-13-18-35-28(24-30)12-20-36-34-9-2-1-6-27(34)11-19-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h1-2,5-9,12,14-17,20-22,24-25,41H,3-4,10-11,13,18-19,23,26H2;1-4,6H,5H2,(H2,8,9)
InChIKeyFOPBPCZNDAVSIM-UHFFFAOYSA-N
XLogP9.41
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
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
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-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
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-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
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
N-hydroxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]propanamide
CID 174431463
2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
CID 174431383
2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
CID 174451351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CC1C=CC=CS1(=O)=O.O=C(COc1ccc(F)cc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1.
What is the InChIKey of 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?
The InChIKey is FOPBPCZNDAVSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FNO4S.C7H9NO3S/c42-31-14-16-33(17-15-31)46-26-40(44)43(47-41-10-3-4-23-45-41)32-8-5-7-29(25-32)38-21-22-39(48-38)30-13-18-35-28(24-30)12-20-36-34-9-2-1-6-27(34)11-19-37(35)36;8-7(9)5-6-3-1-2-4-12(6,10)11/h1-2,5-9,12,14-17,20-22,24-25,41H,3-4,10-11,13,18-19,23,26H2;1-4,6H,5H2,(H2,8,9).
What are the key properties of 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?
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 has a molecular weight of 845.03 g/mol, XLogP of 9.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).