CID 59112620

C20H22N5O5S2 — CID 59112620

IUPAC—
SMILESO=C(O)c1ccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)cc1N([CH]CO)CCO
InChIInChI=1S/C20H22N5O5S2/c26-8-6-24(7-9-27)17-11-15(4-5-16(17)18(28)29)30-12-21-13-2-1-3-14(10-13)25-19(31)22-23-20(25)32/h1-6,10-11,21,26-27H,7-9,12H2,(H,22,31)(H,23,32)(H,28,29)
InChIKeyJOCKCQGJCROXGD-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.69
Rot. Bonds11

About CID 59112620

CID 59112620 (PubChem CID 59112620) has the molecular formula C20H22N5O5S2 and a molecular weight of 476.56 g/mol.

Molecular Properties

Compound NameCID 59112620
PubChem CID59112620
Molecular FormulaC20H22N5O5S2
Molecular Weight476.56 g/mol
Exact Mass476.11
IUPAC Name—
SMILESO=C(O)c1ccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)cc1N([CH]CO)CCO
InChIInChI=1S/C20H22N5O5S2/c26-8-6-24(7-9-27)17-11-15(4-5-16(17)18(28)29)30-12-21-13-2-1-3-14(10-13)25-19(31)22-23-20(25)32/h1-6,10-11,21,26-27H,7-9,12H2,(H,22,31)(H,23,32)(H,28,29)
InChIKeyJOCKCQGJCROXGD-UHFFFAOYSA-N
XLogP2.69
TPSA138.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59112620?
The IUPAC name of CID 59112620 (CID 59112620) is not available.
What is the SMILES notation for CID 59112620?
The canonical SMILES for CID 59112620 is O=C(O)c1ccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)cc1N([CH]CO)CCO.
What is the InChIKey of CID 59112620?
The InChIKey is JOCKCQGJCROXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O5S2/c26-8-6-24(7-9-27)17-11-15(4-5-16(17)18(28)29)30-12-21-13-2-1-3-14(10-13)25-19(31)22-23-20(25)32/h1-6,10-11,21,26-27H,7-9,12H2,(H,22,31)(H,23,32)(H,28,29).
What are the key properties of CID 59112620?
CID 59112620 has a molecular weight of 476.56 g/mol, XLogP of 2.69, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59112620 is sourced from PubChem (CID 59112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).