[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;ethane

C27H44ClN5O5S — CID 142827987

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;ethane
SMILESCC.COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(N)CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H38ClN5O5S.C2H6/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;1-2/h13-14,17,32H,5-12,15,27-28H2,1-4H3;1-2H3/b29-24+;
InChIKeyPGYBTSCWARJHQP-DHRMVMEWSA-N
MW586.20 g/mol
LogP4.66
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;ethane

[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;ethane (PubChem CID 142827987) has the molecular formula C27H44ClN5O5S and a molecular weight of 586.20 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;ethane.

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;ethane
PubChem CID142827987
Molecular FormulaC27H44ClN5O5S
Molecular Weight586.20 g/mol
Exact Mass585.28
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;ethane
SMILESCC.COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(S/C(=N/N)N(N)CCN(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H38ClN5O5S.C2H6/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;1-2/h13-14,17,32H,5-12,15,27-28H2,1-4H3;1-2H3/b29-24+;
InChIKeyPGYBTSCWARJHQP-DHRMVMEWSA-N
XLogP4.66
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.20
LogP ≤ 54.66
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;ethane?
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;ethane (CID 142827987) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is PGYBTSCWARJHQP-DHRMVMEWSA-N. The full InChI is InChI=1S/C25H38ClN5O5S.C2H6/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;1-2/h13-14,17,32H,5-12,15,27-28H2,1-4H3;1-2H3/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;ethane?
[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;ethane has a molecular weight of 586.20 g/mol, XLogP of 4.66, 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;ethane is sourced from PubChem (CID 142827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).