tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C32H40N2O2S — CID 145358822

IUPACtert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC=C(c2ccc(SNc3ccc4c(c3)CCCC4)c3ccccc23)CC1
InChIInChI=1S/C30H34N2O2S.C2H6/c1-30(2,3)34-29(33)32-18-16-22(17-19-32)25-14-15-28(27-11-7-6-10-26(25)27)35-31-24-13-12-21-8-4-5-9-23(21)20-24;1-2/h6-7,10-16,20,31H,4-5,8-9,17-19H2,1-3H3;1-2H3
InChIKeyVAJAEGFWNGIUND-UHFFFAOYSA-N
MW516.75 g/mol
LogP8.89
Rot. Bonds4

About tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 145358822) has the molecular formula C32H40N2O2S and a molecular weight of 516.75 g/mol. Its IUPAC name is tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID145358822
Molecular FormulaC32H40N2O2S
Molecular Weight516.75 g/mol
Exact Mass516.28
IUPAC Nametert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC=C(c2ccc(SNc3ccc4c(c3)CCCC4)c3ccccc23)CC1
InChIInChI=1S/C30H34N2O2S.C2H6/c1-30(2,3)34-29(33)32-18-16-22(17-19-32)25-14-15-28(27-11-7-6-10-26(25)27)35-31-24-13-12-21-8-4-5-9-23(21)20-24;1-2/h6-7,10-16,20,31H,4-5,8-9,17-19H2,1-3H3;1-2H3
InChIKeyVAJAEGFWNGIUND-UHFFFAOYSA-N
XLogP8.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
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CID 166173843
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 7-[[2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165117936
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 145358822) is tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC=C(c2ccc(SNc3ccc4c(c3)CCCC4)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is VAJAEGFWNGIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S.C2H6/c1-30(2,3)34-29(33)32-18-16-22(17-19-32)25-14-15-28(27-11-7-6-10-26(25)27)35-31-24-13-12-21-8-4-5-9-23(21)20-24;1-2/h6-7,10-16,20,31H,4-5,8-9,17-19H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 516.75 g/mol, XLogP of 8.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylamino)sulfanylnaphthalen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 145358822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).