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

C19H20N2OS — CID 23435613

IUPAC4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1
InChIInChI=1S/C19H20N2OS/c1-13-21-18-6-5-14(15-9-16(11-20)23-12-15)10-17(18)19(22-13)7-3-2-4-8-19/h5-6,9-10,12-13,21H,2-4,7-8H2,1H3
InChIKeyORBICRUQXVLSEE-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.23
Rot. Bonds1

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

4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile (PubChem CID 23435613) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
PubChem CID23435613
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile
SMILESCC1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1
InChIInChI=1S/C19H20N2OS/c1-13-21-18-6-5-14(15-9-16(11-20)23-12-15)10-17(18)19(22-13)7-3-2-4-8-19/h5-6,9-10,12-13,21H,2-4,7-8H2,1H3
InChIKeyORBICRUQXVLSEE-UHFFFAOYSA-N
XLogP5.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile (CID 23435613) is 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile is CC1Nc2ccc(-c3csc(C#N)c3)cc2C2(CCCCC2)O1.
What is the InChIKey of 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
The InChIKey is ORBICRUQXVLSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13-21-18-6-5-14(15-9-16(11-20)23-12-15)10-17(18)19(22-13)7-3-2-4-8-19/h5-6,9-10,12-13,21H,2-4,7-8H2,1H3.
What are the key properties of 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile?
4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile has a molecular weight of 324.45 g/mol, XLogP of 5.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylspiro[1,2-dihydro-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 23435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).