CID 170600956

C27H35BN5O4S — CID 170600956

IUPAC—
SMILESCC(C)([B]O)C/N=C/C=C(\N)SNC(=O)Nc1c(-c2ccnc(OC3CCOCC3)c2)ccc2c1CCC2
InChIInChI=1S/C27H35BN5O4S/c1-27(2,28-35)17-30-12-9-23(29)38-33-26(34)32-25-21-5-3-4-18(21)6-7-22(25)19-8-13-31-24(16-19)37-20-10-14-36-15-11-20/h6-9,12-13,16,20,35H,3-5,10-11,14-15,17,29H2,1-2H3,(H2,32,33,34)/b23-9+,30-12+
InChIKeyFWSCJHCSCHOUHU-IZXRGGNASA-N
MW536.49 g/mol
LogP4.25
Rot. Bonds10

About CID 170600956

CID 170600956 (PubChem CID 170600956) has the molecular formula C27H35BN5O4S and a molecular weight of 536.49 g/mol.

Molecular Properties

Compound NameCID 170600956
PubChem CID170600956
Molecular FormulaC27H35BN5O4S
Molecular Weight536.49 g/mol
Exact Mass536.25
IUPAC Name—
SMILESCC(C)([B]O)C/N=C/C=C(\N)SNC(=O)Nc1c(-c2ccnc(OC3CCOCC3)c2)ccc2c1CCC2
InChIInChI=1S/C27H35BN5O4S/c1-27(2,28-35)17-30-12-9-23(29)38-33-26(34)32-25-21-5-3-4-18(21)6-7-22(25)19-8-13-31-24(16-19)37-20-10-14-36-15-11-20/h6-9,12-13,16,20,35H,3-5,10-11,14-15,17,29H2,1-2H3,(H2,32,33,34)/b23-9+,30-12+
InChIKeyFWSCJHCSCHOUHU-IZXRGGNASA-N
XLogP4.25
TPSA131.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170600956?
The IUPAC name of CID 170600956 (CID 170600956) is not available.
What is the SMILES notation for CID 170600956?
The canonical SMILES for CID 170600956 is CC(C)([B]O)C/N=C/C=C(\N)SNC(=O)Nc1c(-c2ccnc(OC3CCOCC3)c2)ccc2c1CCC2.
What is the InChIKey of CID 170600956?
The InChIKey is FWSCJHCSCHOUHU-IZXRGGNASA-N. The full InChI is InChI=1S/C27H35BN5O4S/c1-27(2,28-35)17-30-12-9-23(29)38-33-26(34)32-25-21-5-3-4-18(21)6-7-22(25)19-8-13-31-24(16-19)37-20-10-14-36-15-11-20/h6-9,12-13,16,20,35H,3-5,10-11,14-15,17,29H2,1-2H3,(H2,32,33,34)/b23-9+,30-12+.
What are the key properties of CID 170600956?
CID 170600956 has a molecular weight of 536.49 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170600956 is sourced from PubChem (CID 170600956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).