CID 138750337

C26H28N2O3S — CID 138750337

IUPAC—
SMILESCc1ccc2c(c1)CCC1(CC2)Oc2ccc(OCC3CC3)cc2C12NC(=S)N(C)C2=O
InChIInChI=1S/C26H28N2O3S/c1-16-3-6-18-9-11-25(12-10-19(18)13-16)26(23(29)28(2)24(32)27-26)21-14-20(7-8-22(21)31-25)30-15-17-4-5-17/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,32)
InChIKeyAPNVXNMGBABTCD-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.04
Rot. Bonds3

About CID 138750337

CID 138750337 (PubChem CID 138750337) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol.

Molecular Properties

Compound NameCID 138750337
PubChem CID138750337
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name—
SMILESCc1ccc2c(c1)CCC1(CC2)Oc2ccc(OCC3CC3)cc2C12NC(=S)N(C)C2=O
InChIInChI=1S/C26H28N2O3S/c1-16-3-6-18-9-11-25(12-10-19(18)13-16)26(23(29)28(2)24(32)27-26)21-14-20(7-8-22(21)31-25)30-15-17-4-5-17/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,32)
InChIKeyAPNVXNMGBABTCD-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138750337?
The IUPAC name of CID 138750337 (CID 138750337) is not available.
What is the SMILES notation for CID 138750337?
The canonical SMILES for CID 138750337 is Cc1ccc2c(c1)CCC1(CC2)Oc2ccc(OCC3CC3)cc2C12NC(=S)N(C)C2=O.
What is the InChIKey of CID 138750337?
The InChIKey is APNVXNMGBABTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-16-3-6-18-9-11-25(12-10-19(18)13-16)26(23(29)28(2)24(32)27-26)21-14-20(7-8-22(21)31-25)30-15-17-4-5-17/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,32).
What are the key properties of CID 138750337?
CID 138750337 has a molecular weight of 448.59 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138750337 is sourced from PubChem (CID 138750337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).