[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate

C25H38ClN5O5S — CID 142827988

IUPAC[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(N)CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H38ClN5O5S/c1-30(2)11-12-31(28)24(29-27)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,5-12,15,27-28H2,1-4H3/b29-24+
InChIKeyQJRYJPCVGMUYSR-RMLRFSFXSA-N
MW556.13 g/mol
LogP3.64
Rot. Bonds10

About [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate

[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate (PubChem CID 142827988) has the molecular formula C25H38ClN5O5S and a molecular weight of 556.13 g/mol. Its IUPAC name is [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate
PubChem CID142827988
Molecular FormulaC25H38ClN5O5S
Molecular Weight556.13 g/mol
Exact Mass555.23
IUPAC Name[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(N)CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H38ClN5O5S/c1-30(2)11-12-31(28)24(29-27)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,5-12,15,27-28H2,1-4H3/b29-24+
InChIKeyQJRYJPCVGMUYSR-RMLRFSFXSA-N
XLogP3.64
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate?
The IUPAC name of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate (CID 142827988) is [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate.
What is the SMILES notation for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate?
The canonical SMILES for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(N)CCN(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate?
The InChIKey is QJRYJPCVGMUYSR-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H38ClN5O5S/c1-30(2)11-12-31(28)24(29-27)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,5-12,15,27-28H2,1-4H3/b29-24+.
What are the key properties of [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate?
[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate has a molecular weight of 556.13 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl] N,N'-diamino-N-[2-(dimethylamino)ethyl]carbamimidothioate is sourced from PubChem (CID 142827988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).