4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile

C20H22N2OS — CID 23435603

IUPAC4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2
InChIInChI=1S/C20H22N2OS/c1-13-10-16(12-21)24-19(13)15-6-7-18-17(11-15)20(23-14(2)22-18)8-4-3-5-9-20/h6-7,10-11,14,22H,3-5,8-9H2,1-2H3
InChIKeyQSPLZUUZOGZOSA-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.54
Rot. Bonds1

About 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile

4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile (PubChem CID 23435603) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
PubChem CID23435603
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2
InChIInChI=1S/C20H22N2OS/c1-13-10-16(12-21)24-19(13)15-6-7-18-17(11-15)20(23-14(2)22-18)8-4-3-5-9-20/h6-7,10-11,14,22H,3-5,8-9H2,1-2H3
InChIKeyQSPLZUUZOGZOSA-UHFFFAOYSA-N
XLogP5.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile (CID 23435603) is 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile is Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2.
What is the InChIKey of 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The InChIKey is QSPLZUUZOGZOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-13-10-16(12-21)24-19(13)15-6-7-18-17(11-15)20(23-14(2)22-18)8-4-3-5-9-20/h6-7,10-11,14,22H,3-5,8-9H2,1-2H3.
What are the key properties of 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile has a molecular weight of 338.48 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 23435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).