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

C25H34ClN5O5S — CID 54689563

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnnn3CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H34ClN5O5S/c1-30(2)11-12-31-24(27-28-29-31)37-22-19(32)15-25(36-23(22)33,17-7-5-6-8-17)10-9-16-13-18(26)21(35-4)14-20(16)34-3/h13-14,17,32H,5-12,15H2,1-4H3
InChIKeyTTZVGLBIGNVNTG-UHFFFAOYSA-N
MW552.10 g/mol
LogP4.28
Rot. Bonds11

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one (PubChem CID 54689563) has the molecular formula C25H34ClN5O5S and a molecular weight of 552.10 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one
PubChem CID54689563
Molecular FormulaC25H34ClN5O5S
Molecular Weight552.10 g/mol
Exact Mass551.20
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnnn3CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H34ClN5O5S/c1-30(2)11-12-31-24(27-28-29-31)37-22-19(32)15-25(36-23(22)33,17-7-5-6-8-17)10-9-16-13-18(26)21(35-4)14-20(16)34-3/h13-14,17,32H,5-12,15H2,1-4H3
InChIKeyTTZVGLBIGNVNTG-UHFFFAOYSA-N
XLogP4.28
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one (CID 54689563) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-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-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnnn3CCN(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is TTZVGLBIGNVNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O5S/c1-30(2)11-12-31-24(27-28-29-31)37-22-19(32)15-25(36-23(22)33,17-7-5-6-8-17)10-9-16-13-18(26)21(35-4)14-20(16)34-3/h13-14,17,32H,5-12,15H2,1-4H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 552.10 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54689563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).