(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine

C19H17NO2S — CID 129363866

IUPAC(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc([C@@H]2Sc3ccccc3-n3cccc32)c(OC)c1
InChIInChI=1S/C19H17NO2S/c1-21-13-9-10-14(17(12-13)22-2)19-16-7-5-11-20(16)15-6-3-4-8-18(15)23-19/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyIWDQPKJLGNZDQW-IBGZPJMESA-N
MW323.42 g/mol
LogP4.69
Rot. Bonds3

About (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine

(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 129363866) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine
PubChem CID129363866
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc([C@@H]2Sc3ccccc3-n3cccc32)c(OC)c1
InChIInChI=1S/C19H17NO2S/c1-21-13-9-10-14(17(12-13)22-2)19-16-7-5-11-20(16)15-6-3-4-8-18(15)23-19/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyIWDQPKJLGNZDQW-IBGZPJMESA-N
XLogP4.69
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine (CID 129363866) is (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine is COc1ccc([C@@H]2Sc3ccccc3-n3cccc32)c(OC)c1.
What is the InChIKey of (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is IWDQPKJLGNZDQW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17NO2S/c1-21-13-9-10-14(17(12-13)22-2)19-16-7-5-11-20(16)15-6-3-4-8-18(15)23-19/h3-12,19H,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine?
(4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 323.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 129363866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).