3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile

C29H23N3S — CID 146538304

IUPAC3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile
SMILESN#CC1=NCC(c2ccccc2[C@@H]2C=CC=CC2N2C3=C(CCC=C3)Sc3ccccc32)=C1
InChIInChI=1S/C29H23N3S/c30-18-21-17-20(19-31-21)22-9-1-2-10-23(22)24-11-3-4-12-25(24)32-26-13-5-7-15-28(26)33-29-16-8-6-14-27(29)32/h1-7,9-15,17,24-25H,8,16,19H2/t24-,25?/m0/s1
InChIKeyMQLDQWYACZMWPF-SKCDSABHSA-N
MW445.59 g/mol
LogP6.80
Rot. Bonds3

About 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile

3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile (PubChem CID 146538304) has the molecular formula C29H23N3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile
PubChem CID146538304
Molecular FormulaC29H23N3S
Molecular Weight445.59 g/mol
Exact Mass445.16
IUPAC Name3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile
SMILESN#CC1=NCC(c2ccccc2[C@@H]2C=CC=CC2N2C3=C(CCC=C3)Sc3ccccc32)=C1
InChIInChI=1S/C29H23N3S/c30-18-21-17-20(19-31-21)22-9-1-2-10-23(22)24-11-3-4-12-25(24)32-26-13-5-7-15-28(26)33-29-16-8-6-14-27(29)32/h1-7,9-15,17,24-25H,8,16,19H2/t24-,25?/m0/s1
InChIKeyMQLDQWYACZMWPF-SKCDSABHSA-N
XLogP6.80
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile?
The IUPAC name of 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile (CID 146538304) is 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile.
What is the SMILES notation for 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile?
The canonical SMILES for 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile is N#CC1=NCC(c2ccccc2[C@@H]2C=CC=CC2N2C3=C(CCC=C3)Sc3ccccc32)=C1.
What is the InChIKey of 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile?
The InChIKey is MQLDQWYACZMWPF-SKCDSABHSA-N. The full InChI is InChI=1S/C29H23N3S/c30-18-21-17-20(19-31-21)22-9-1-2-10-23(22)24-11-3-4-12-25(24)32-26-13-5-7-15-28(26)33-29-16-8-6-14-27(29)32/h1-7,9-15,17,24-25H,8,16,19H2/t24-,25?/m0/s1.
What are the key properties of 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile?
3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile has a molecular weight of 445.59 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-(3,4-dihydrophenothiazin-10-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2H-pyrrole-5-carbonitrile is sourced from PubChem (CID 146538304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).