N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine (PubChem CID 70310865) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine
PubChem CID	70310865
Molecular Formula	C29H32N2O5S
Molecular Weight	520.65 g/mol
Exact Mass	520.20
IUPAC Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine
SMILES	COc1ccc(CCNCCCOc2ccc3c(c2)C(C)c2cn4ccccc4c2S3(=O)=O)cc1OC
InChI	InChI=1S/C29H32N2O5S/c1-20-23-18-22(36-16-6-13-30-14-12-21-8-10-26(34-2)27(17-21)35-3)9-11-28(23)37(32,33)29-24(20)19-31-15-5-4-7-25(29)31/h4-5,7-11,15,17-20,30H,6,12-14,16H2,1-3H3
InChIKey	JZTNEZKTHQYWEN-UHFFFAOYSA-N
XLogP	4.86
TPSA	78.27 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine (CID 70310865) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine is COc1ccc(CCNCCCOc2ccc3c(c2)C(C)c2cn4ccccc4c2S3(=O)=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine?

The InChIKey is JZTNEZKTHQYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-20-23-18-22(36-16-6-13-30-14-12-21-8-10-26(34-2)27(17-21)35-3)9-11-28(23)37(32,33)29-24(20)19-31-15-5-4-7-25(29)31/h4-5,7-11,15,17-20,30H,6,12-14,16H2,1-3H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine has a molecular weight of 520.65 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(12-methyl-5,5-dioxo-12H-thiochromeno[2,3-a]indolizin-2-yl)oxy]propan-1-amine is sourced from PubChem (CID 70310865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).