2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one

C24H31ClN3O5S+ — CID 58762602

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(SC3=[N+](C)C(C)N=N3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,14,16H,5-10,13H2,1-4H3/p+1
InChIKeySNVBVOOCQFUICE-UHFFFAOYSA-O
MW509.05 g/mol
LogP5.48
Rot. Bonds7

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 58762602) has the molecular formula C24H31ClN3O5S+ and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
PubChem CID58762602
Molecular FormulaC24H31ClN3O5S+
Molecular Weight509.05 g/mol
Exact Mass508.17
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(SC3=[N+](C)C(C)N=N3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,14,16H,5-10,13H2,1-4H3/p+1
InChIKeySNVBVOOCQFUICE-UHFFFAOYSA-O
XLogP5.48
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 58762602) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(SC3=[N+](C)C(C)N=N3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is SNVBVOOCQFUICE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,14,16H,5-10,13H2,1-4H3/p+1.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 509.05 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(3,4-dimethyl-3H-1,2,4-triazol-4-ium-5-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).