1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile

C16H15N3OS — CID 71921829

IUPAC1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile
SMILESCC1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1
InChIInChI=1S/C16H15N3OS/c1-11-9-19(13-5-3-4-6-15(13)21-11)16(20)14-7-12(8-17)10-18(14)2/h3-7,10-11H,9H2,1-2H3
InChIKeyUTSWJFQNFQWMQN-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.04
Rot. Bonds1

About 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile

1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile (PubChem CID 71921829) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile
PubChem CID71921829
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile
SMILESCC1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1
InChIInChI=1S/C16H15N3OS/c1-11-9-19(13-5-3-4-6-15(13)21-11)16(20)14-7-12(8-17)10-18(14)2/h3-7,10-11H,9H2,1-2H3
InChIKeyUTSWJFQNFQWMQN-UHFFFAOYSA-N
XLogP3.04
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile (CID 71921829) is 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile is CC1CN(C(=O)c2cc(C#N)cn2C)c2ccccc2S1.
What is the InChIKey of 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is UTSWJFQNFQWMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-9-19(13-5-3-4-6-15(13)21-11)16(20)14-7-12(8-17)10-18(14)2/h3-7,10-11H,9H2,1-2H3.
What are the key properties of 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile?
1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 297.38 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 71921829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).