tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate

C39H41NO4S — CID 175237255

IUPACtert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)OC1CCCCO1
InChIInChI=1S/C39H41NO4S/c1-39(2,3)43-38(41)40(44-37-13-6-7-22-42-37)25-26-9-8-11-29(23-26)35-20-21-36(45-35)30-16-17-32-28(24-30)15-19-33-31-12-5-4-10-27(31)14-18-34(32)33/h4-5,8-12,15,19-21,23-24,37H,6-7,13-14,16-18,22,25H2,1-3H3
InChIKeyIPUJHBMHZBTMDR-UHFFFAOYSA-N
MW619.83 g/mol
LogP9.86
Rot. Bonds6

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

tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate (PubChem CID 175237255) has the molecular formula C39H41NO4S and a molecular weight of 619.83 g/mol. Its IUPAC name is tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
PubChem CID175237255
Molecular FormulaC39H41NO4S
Molecular Weight619.83 g/mol
Exact Mass619.28
IUPAC Nametert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)OC1CCCCO1
InChIInChI=1S/C39H41NO4S/c1-39(2,3)43-38(41)40(44-37-13-6-7-22-42-37)25-26-9-8-11-29(23-26)35-20-21-36(45-35)30-16-17-32-28(24-30)15-19-33-31-12-5-4-10-27(31)14-18-34(32)33/h4-5,8-12,15,19-21,23-24,37H,6-7,13-14,16-18,22,25H2,1-3H3
InChIKeyIPUJHBMHZBTMDR-UHFFFAOYSA-N
XLogP9.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-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-(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-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
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
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
benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90463262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate (CID 175237255) is tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1)OC1CCCCO1.
What is the InChIKey of tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate?
The InChIKey is IPUJHBMHZBTMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO4S/c1-39(2,3)43-38(41)40(44-37-13-6-7-22-42-37)25-26-9-8-11-29(23-26)35-20-21-36(45-35)30-16-17-32-28(24-30)15-19-33-31-12-5-4-10-27(31)14-18-34(32)33/h4-5,8-12,15,19-21,23-24,37H,6-7,13-14,16-18,22,25H2,1-3H3.
What are the key properties of tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate?
tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate has a molecular weight of 619.83 g/mol, XLogP of 9.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 175237255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).