1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone

C24H18N2O3S — CID 155813641

IUPAC1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)c3ccc4c(c3)Sc3ccccc3N4)c2c1
InChIInChI=1S/C24H18N2O3S/c1-14(27)20-13-17(21-12-16(29-2)9-10-26(20)21)24(28)15-7-8-19-23(11-15)30-22-6-4-3-5-18(22)25-19/h3-13,25H,1-2H3
InChIKeyBCMHNIFQYIRJNQ-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.59
Rot. Bonds4

About 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone

1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone (PubChem CID 155813641) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone
PubChem CID155813641
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone
SMILESCOc1ccn2c(C(C)=O)cc(C(=O)c3ccc4c(c3)Sc3ccccc3N4)c2c1
InChIInChI=1S/C24H18N2O3S/c1-14(27)20-13-17(21-12-16(29-2)9-10-26(20)21)24(28)15-7-8-19-23(11-15)30-22-6-4-3-5-18(22)25-19/h3-13,25H,1-2H3
InChIKeyBCMHNIFQYIRJNQ-UHFFFAOYSA-N
XLogP5.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone?
The IUPAC name of 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone (CID 155813641) is 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone.
What is the SMILES notation for 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone?
The canonical SMILES for 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone is COc1ccn2c(C(C)=O)cc(C(=O)c3ccc4c(c3)Sc3ccccc3N4)c2c1.
What is the InChIKey of 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone?
The InChIKey is BCMHNIFQYIRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-14(27)20-13-17(21-12-16(29-2)9-10-26(20)21)24(28)15-7-8-19-23(11-15)30-22-6-4-3-5-18(22)25-19/h3-13,25H,1-2H3.
What are the key properties of 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone?
1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone has a molecular weight of 414.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone is sourced from PubChem (CID 155813641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).