2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one

C26H30ClN4O4S+ — CID 54689559

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)[n+]4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18H,4-7,10-11,14H2,1-3H3,(H,32,33)/p+1
InChIKeyBGSRFRPVYHLRIV-UHFFFAOYSA-O
MW530.07 g/mol
LogP5.19
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54689559) has the molecular formula C26H30ClN4O4S+ and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54689559
Molecular FormulaC26H30ClN4O4S+
Molecular Weight530.07 g/mol
Exact Mass529.17
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)[n+]4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18H,4-7,10-11,14H2,1-3H3,(H,32,33)/p+1
InChIKeyBGSRFRPVYHLRIV-UHFFFAOYSA-O
XLogP5.19
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one (CID 54689559) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)[n+]4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is BGSRFRPVYHLRIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29ClN4O4S/c1-15-12-16(2)31-24(28-15)29-25(30-31)36-22-20(32)14-26(35-23(22)33,18-6-4-5-7-18)11-10-17-8-9-21(34-3)19(27)13-17/h8-9,12-13,18H,4-7,10-11,14H2,1-3H3,(H,32,33)/p+1.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 530.07 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54689559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).