CID 146611191

C19H22N3O4S2- — CID 146611191

IUPAC—
SMILESCC(C)(O)c1cnc(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4O)CCC3)s1
InChIInChI=1S/C19H22N3O4S2/c1-19(2,25)15-9-20-18(27-15)28(26)22-17(24)21-16-11-5-3-4-10(11)8-13-12(16)6-7-14(13)23/h8-9,14,23,25H,3-7H2,1-2H3,(H,21,24)/q-1
InChIKeyRIRHPRWBQKYVCL-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.58
Rot. Bonds3

About CID 146611191

CID 146611191 (PubChem CID 146611191) has the molecular formula C19H22N3O4S2- and a molecular weight of 420.54 g/mol.

Molecular Properties

Compound NameCID 146611191
PubChem CID146611191
Molecular FormulaC19H22N3O4S2-
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC Name—
SMILESCC(C)(O)c1cnc(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4O)CCC3)s1
InChIInChI=1S/C19H22N3O4S2/c1-19(2,25)15-9-20-18(27-15)28(26)22-17(24)21-16-11-5-3-4-10(11)8-13-12(16)6-7-14(13)23/h8-9,14,23,25H,3-7H2,1-2H3,(H,21,24)/q-1
InChIKeyRIRHPRWBQKYVCL-UHFFFAOYSA-N
XLogP3.58
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 146611191?
The IUPAC name of CID 146611191 (CID 146611191) is not available.
What is the SMILES notation for CID 146611191?
The canonical SMILES for CID 146611191 is CC(C)(O)c1cnc(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4O)CCC3)s1.
What is the InChIKey of CID 146611191?
The InChIKey is RIRHPRWBQKYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O4S2/c1-19(2,25)15-9-20-18(27-15)28(26)22-17(24)21-16-11-5-3-4-10(11)8-13-12(16)6-7-14(13)23/h8-9,14,23,25H,3-7H2,1-2H3,(H,21,24)/q-1.
What are the key properties of CID 146611191?
CID 146611191 has a molecular weight of 420.54 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146611191 is sourced from PubChem (CID 146611191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).