CID 142419332

C31H38FN4O5S2+ — CID 142419332

IUPAC—
SMILESCC[S+](=O)(O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(/C(N)=N\O)c(F)c4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C31H37FN4O5S2/c1-4-43(39,40)24-8-5-21(6-9-24)18-34-30(37)27-17-23-15-19(2)41-31(28(23)42-27)11-13-36(14-12-31)20(3)22-7-10-25(26(32)16-22)29(33)35-38/h5-10,16-17,19-20H,4,11-15,18H2,1-3H3,(H4-,33,34,35,37,38,39,40)/p+1/t19-,20?/m0/s1
InChIKeyGRIOGDOHGDVLLE-XJDOXCRVSA-O
MW629.80 g/mol
LogP5.28
Rot. Bonds8

About CID 142419332

CID 142419332 (PubChem CID 142419332) has the molecular formula C31H38FN4O5S2+ and a molecular weight of 629.80 g/mol.

Molecular Properties

Compound NameCID 142419332
PubChem CID142419332
Molecular FormulaC31H38FN4O5S2+
Molecular Weight629.80 g/mol
Exact Mass629.23
IUPAC Name—
SMILESCC[S+](=O)(O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(/C(N)=N\O)c(F)c4)CC2)O[C@@H](C)C3)cc1
InChIInChI=1S/C31H37FN4O5S2/c1-4-43(39,40)24-8-5-21(6-9-24)18-34-30(37)27-17-23-15-19(2)41-31(28(23)42-27)11-13-36(14-12-31)20(3)22-7-10-25(26(32)16-22)29(33)35-38/h5-10,16-17,19-20H,4,11-15,18H2,1-3H3,(H4-,33,34,35,37,38,39,40)/p+1/t19-,20?/m0/s1
InChIKeyGRIOGDOHGDVLLE-XJDOXCRVSA-O
XLogP5.28
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142419332?
The IUPAC name of CID 142419332 (CID 142419332) is not available.
What is the SMILES notation for CID 142419332?
The canonical SMILES for CID 142419332 is CC[S+](=O)(O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(/C(N)=N\O)c(F)c4)CC2)O[C@@H](C)C3)cc1.
What is the InChIKey of CID 142419332?
The InChIKey is GRIOGDOHGDVLLE-XJDOXCRVSA-O. The full InChI is InChI=1S/C31H37FN4O5S2/c1-4-43(39,40)24-8-5-21(6-9-24)18-34-30(37)27-17-23-15-19(2)41-31(28(23)42-27)11-13-36(14-12-31)20(3)22-7-10-25(26(32)16-22)29(33)35-38/h5-10,16-17,19-20H,4,11-15,18H2,1-3H3,(H4-,33,34,35,37,38,39,40)/p+1/t19-,20?/m0/s1.
What are the key properties of CID 142419332?
CID 142419332 has a molecular weight of 629.80 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142419332 is sourced from PubChem (CID 142419332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).