ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride

C27H29Cl2N3O3S — CID 162307987

IUPACethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(-c3cccnc3)c3c(c12)CN(C)CO3.Cl.Cl
InChIInChI=1S/C27H27N3O3S.2ClH/c1-4-32-27(31)25-23(16-34-19-10-6-5-7-11-19)30(3)22-13-20(18-9-8-12-28-14-18)26-21(24(22)25)15-29(2)17-33-26;;/h5-14H,4,15-17H2,1-3H3;2*1H
InChIKeyCKORZIFLWBSSNT-UHFFFAOYSA-N
MW546.52 g/mol
LogP6.33
Rot. Bonds6

About ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride

ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride (PubChem CID 162307987) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
PubChem CID162307987
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC Nameethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(-c3cccnc3)c3c(c12)CN(C)CO3.Cl.Cl
InChIInChI=1S/C27H27N3O3S.2ClH/c1-4-32-27(31)25-23(16-34-19-10-6-5-7-11-19)30(3)22-13-20(18-9-8-12-28-14-18)26-21(24(22)25)15-29(2)17-33-26;;/h5-14H,4,15-17H2,1-3H3;2*1H
InChIKeyCKORZIFLWBSSNT-UHFFFAOYSA-N
XLogP6.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride?
The IUPAC name of ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride (CID 162307987) is ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(-c3cccnc3)c3c(c12)CN(C)CO3.Cl.Cl.
What is the InChIKey of ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride?
The InChIKey is CKORZIFLWBSSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S.2ClH/c1-4-32-27(31)25-23(16-34-19-10-6-5-7-11-19)30(3)22-13-20(18-9-8-12-28-14-18)26-21(24(22)25)15-29(2)17-33-26;;/h5-14H,4,15-17H2,1-3H3;2*1H.
What are the key properties of ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride?
ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride has a molecular weight of 546.52 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride is sourced from PubChem (CID 162307987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).