N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide

C37H35NO3S — CID 175238482

IUPACN-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(OC1CCCCO1)C(=O)C=Cc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1
InChIInChI=1S/C37H35NO3S/c1-38(41-37-8-4-5-23-40-37)36(39)22-11-25-9-12-27(13-10-25)34-20-21-35(42-34)29-16-17-31-28(24-29)15-19-32-30-7-3-2-6-26(30)14-18-33(31)32/h2-3,6-7,9-13,15,19-22,24,37H,4-5,8,14,16-18,23H2,1H3
InChIKeyQEHCOJDOXROJBS-UHFFFAOYSA-N
MW573.76 g/mol
LogP8.60
Rot. Bonds6

About N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide

N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide (PubChem CID 175238482) has the molecular formula C37H35NO3S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide
PubChem CID175238482
Molecular FormulaC37H35NO3S
Molecular Weight573.76 g/mol
Exact Mass573.23
IUPAC NameN-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(OC1CCCCO1)C(=O)C=Cc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1
InChIInChI=1S/C37H35NO3S/c1-38(41-37-8-4-5-23-40-37)36(39)22-11-25-9-12-27(13-10-25)34-20-21-35(42-34)29-16-17-31-28(24-29)15-19-32-30-7-3-2-6-26(30)14-18-33(31)32/h2-3,6-7,9-13,15,19-22,24,37H,4-5,8,14,16-18,23H2,1H3
InChIKeyQEHCOJDOXROJBS-UHFFFAOYSA-N
XLogP8.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 175237255
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-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431423
N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174445307
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
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
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
2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene
CID 174431385
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 N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide is CN(OC1CCCCO1)C(=O)C=Cc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)cc1.
What is the InChIKey of N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide?
The InChIKey is QEHCOJDOXROJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO3S/c1-38(41-37-8-4-5-23-40-37)36(39)22-11-25-9-12-27(13-10-25)34-20-21-35(42-34)29-16-17-31-28(24-29)15-19-32-30-7-3-2-6-26(30)14-18-33(31)32/h2-3,6-7,9-13,15,19-22,24,37H,4-5,8,14,16-18,23H2,1H3.
What are the key properties of N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide?
N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide has a molecular weight of 573.76 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175238482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).