CID 174346651

C35H45B2N5O5S2 — CID 174346651

IUPAC—
SMILES[B]C([B])(c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1)N(C)/C(CCCC)=N/C(C)=C(\C=O)CC(=S)N(C)C
InChIInChI=1S/C35H45B2N5O5S2/c1-9-11-16-32(38-24(4)26(21-43)20-33(48)41(6)7)42(8)35(36,37)28-17-18-29(27(19-28)22-46-10-2)30-14-12-13-15-31(30)49(44,45)40-34-23(3)25(5)47-39-34/h12-15,17-19,21H,9-11,16,20,22H2,1-8H3,(H,39,40)/b26-24-,38-32+
InChIKeyCUQHOBDYSRDLHL-OPLBMVCMSA-N
MW701.53 g/mol
LogP6.02
Rot. Bonds16

About CID 174346651

CID 174346651 (PubChem CID 174346651) has the molecular formula C35H45B2N5O5S2 and a molecular weight of 701.53 g/mol.

Molecular Properties

Compound NameCID 174346651
PubChem CID174346651
Molecular FormulaC35H45B2N5O5S2
Molecular Weight701.53 g/mol
Exact Mass701.30
IUPAC Name—
SMILES[B]C([B])(c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1)N(C)/C(CCCC)=N/C(C)=C(\C=O)CC(=S)N(C)C
InChIInChI=1S/C35H45B2N5O5S2/c1-9-11-16-32(38-24(4)26(21-43)20-33(48)41(6)7)42(8)35(36,37)28-17-18-29(27(19-28)22-46-10-2)30-14-12-13-15-31(30)49(44,45)40-34-23(3)25(5)47-39-34/h12-15,17-19,21H,9-11,16,20,22H2,1-8H3,(H,39,40)/b26-24-,38-32+
InChIKeyCUQHOBDYSRDLHL-OPLBMVCMSA-N
XLogP6.02
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 174346651 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174346651?
The IUPAC name of CID 174346651 (CID 174346651) is not available.
What is the SMILES notation for CID 174346651?
The canonical SMILES for CID 174346651 is [B]C([B])(c1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1)N(C)/C(CCCC)=N/C(C)=C(\C=O)CC(=S)N(C)C.
What is the InChIKey of CID 174346651?
The InChIKey is CUQHOBDYSRDLHL-OPLBMVCMSA-N. The full InChI is InChI=1S/C35H45B2N5O5S2/c1-9-11-16-32(38-24(4)26(21-43)20-33(48)41(6)7)42(8)35(36,37)28-17-18-29(27(19-28)22-46-10-2)30-14-12-13-15-31(30)49(44,45)40-34-23(3)25(5)47-39-34/h12-15,17-19,21H,9-11,16,20,22H2,1-8H3,(H,39,40)/b26-24-,38-32+.
What are the key properties of CID 174346651?
CID 174346651 has a molecular weight of 701.53 g/mol, XLogP of 6.02, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174346651 is sourced from PubChem (CID 174346651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).