[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C20H22N2OS2 — CID 7947771

IUPAC[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C20H22N2OS2/c1-14-7-2-4-9-16(14)21-20-22(11-6-12-24-20)19(23)18-13-15-8-3-5-10-17(15)25-18/h2,4,7,9,13H,3,5-6,8,10-12H2,1H3/b21-20-
InChIKeyVQQKCQIRJVWNGQ-MRCUWXFGSA-N
MW370.54 g/mol
LogP5.20
Rot. Bonds2

About [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 7947771) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID7947771
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCc1ccccc1/N=C1\SCCCN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C20H22N2OS2/c1-14-7-2-4-9-16(14)21-20-22(11-6-12-24-20)19(23)18-13-15-8-3-5-10-17(15)25-18/h2,4,7,9,13H,3,5-6,8,10-12H2,1H3/b21-20-
InChIKeyVQQKCQIRJVWNGQ-MRCUWXFGSA-N
XLogP5.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 7947716
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43024881
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9162529
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 39510669
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
(3-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 154755787
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
(7-amino-2,3-dihydroindol-1-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 114455584
(4-benzhydrylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 18283747

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 7947771) is [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cc1ccccc1/N=C1\SCCCN1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is VQQKCQIRJVWNGQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-14-7-2-4-9-16(14)21-20-22(11-6-12-24-20)19(23)18-13-15-8-3-5-10-17(15)25-18/h2,4,7,9,13H,3,5-6,8,10-12H2,1H3/b21-20-.
What are the key properties of [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 370.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 7947771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).