4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine

C21H24N2OS — CID 157334712

IUPAC4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24N2OS/c1-15-19(14-16-7-8-17-5-3-4-6-18(17)13-16)20(22-2)21(25-15)23-9-11-24-12-10-23/h7-8,13H,3-6,9-12,14H2,1H3
InChIKeySANIXXXWGDVDME-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.91
Rot. Bonds3

About 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine

4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine (PubChem CID 157334712) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine
PubChem CID157334712
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24N2OS/c1-15-19(14-16-7-8-17-5-3-4-6-18(17)13-16)20(22-2)21(25-15)23-9-11-24-12-10-23/h7-8,13H,3-6,9-12,14H2,1H3
InChIKeySANIXXXWGDVDME-UHFFFAOYSA-N
XLogP4.91
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine?
The IUPAC name of 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine (CID 157334712) is 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine?
The canonical SMILES for 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc2c(c1)CCCC2.
What is the InChIKey of 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine?
The InChIKey is SANIXXXWGDVDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-15-19(14-16-7-8-17-5-3-4-6-18(17)13-16)20(22-2)21(25-15)23-9-11-24-12-10-23/h7-8,13H,3-6,9-12,14H2,1H3.
What are the key properties of 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine?
4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine has a molecular weight of 352.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isocyano-5-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)thiophen-2-yl]morpholine is sourced from PubChem (CID 157334712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).