CID 89205026

C19H20N5O2S- — CID 89205026

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(NCC)n2)cc1
InChIInChI=1S/C19H20N5O2S/c1-3-21-18-17(13-4-8-15(26-2)9-5-13)12-22-19(24-18)23-14-6-10-16(11-7-14)27(20)25/h4-12,20H,3H2,1-2H3,(H2,21,22,23,24)/q-1
InChIKeyUKAXMBHDLRSEFH-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.41
Rot. Bonds7

About CID 89205026

CID 89205026 (PubChem CID 89205026) has the molecular formula C19H20N5O2S- and a molecular weight of 382.47 g/mol.

Molecular Properties

Compound NameCID 89205026
PubChem CID89205026
Molecular FormulaC19H20N5O2S-
Molecular Weight382.47 g/mol
Exact Mass382.13
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(NCC)n2)cc1
InChIInChI=1S/C19H20N5O2S/c1-3-21-18-17(13-4-8-15(26-2)9-5-13)12-22-19(24-18)23-14-6-10-16(11-7-14)27(20)25/h4-12,20H,3H2,1-2H3,(H2,21,22,23,24)/q-1
InChIKeyUKAXMBHDLRSEFH-UHFFFAOYSA-N
XLogP4.41
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89205026?
The IUPAC name of CID 89205026 (CID 89205026) is not available.
What is the SMILES notation for CID 89205026?
The canonical SMILES for CID 89205026 is [H]/N=[S-](=O)/c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(NCC)n2)cc1.
What is the InChIKey of CID 89205026?
The InChIKey is UKAXMBHDLRSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N5O2S/c1-3-21-18-17(13-4-8-15(26-2)9-5-13)12-22-19(24-18)23-14-6-10-16(11-7-14)27(20)25/h4-12,20H,3H2,1-2H3,(H2,21,22,23,24)/q-1.
What are the key properties of CID 89205026?
CID 89205026 has a molecular weight of 382.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89205026 is sourced from PubChem (CID 89205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).