2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid

C28H30N4O4S — CID 45269933

IUPAC2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid
SMILESCn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H30N4O4S/c1-29-22(18-26(33)30(2)28(29)36)20-10-14-31(15-11-20)12-5-13-32-21-6-3-4-7-24(21)37-25-9-8-19(16-23(25)32)17-27(34)35/h3-4,6-10,16,18H,5,11-15,17H2,1-2H3,(H,34,35)
InChIKeySSIZXVUYAOUIQY-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.49
Rot. Bonds7

About 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid

2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid (PubChem CID 45269933) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid
PubChem CID45269933
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid
SMILESCn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H30N4O4S/c1-29-22(18-26(33)30(2)28(29)36)20-10-14-31(15-11-20)12-5-13-32-21-6-3-4-7-24(21)37-25-9-8-19(16-23(25)32)17-27(34)35/h3-4,6-10,16,18H,5,11-15,17H2,1-2H3,(H,34,35)
InChIKeySSIZXVUYAOUIQY-UHFFFAOYSA-N
XLogP3.49
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid with MolForge

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Related Compounds

Metiazinic Acid
CID 4164
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 44189144
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45267326
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45267329
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45268185
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)butanoic acid
CID 45268186
10-(2-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)ethyl)-10H-phenothiazine-2-carboxylic acid
CID 45269070
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)-2-methylpropanoic acid
CID 45269073
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45270750
10-(4-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)butyl)-10H-phenothiazine-2-carboxylic acid
CID 45270753
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45270755

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The IUPAC name of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid (CID 45269933) is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid is Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The InChIKey is SSIZXVUYAOUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-29-22(18-26(33)30(2)28(29)36)20-10-14-31(15-11-20)12-5-13-32-21-6-3-4-7-24(21)37-25-9-8-19(16-23(25)32)17-27(34)35/h3-4,6-10,16,18H,5,11-15,17H2,1-2H3,(H,34,35).
What are the key properties of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid?
2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid has a molecular weight of 518.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]phenothiazin-2-yl]acetic acid is sourced from PubChem (CID 45269933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).