CID 99986912

C28H23ClFN3O3S2 — CID 99986912

IUPAC—
SMILESCOc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C28H23ClFN3O3S2/c1-32-15-22(17-5-7-18(29)8-6-17)28(27(32)21-13-19(30)9-12-23(21)31-24(27)34)25(35)33(26(37)38-28)14-16-3-10-20(36-2)11-4-16/h3-13,22H,14-15H2,1-2H3,(H,31,34)/t22-,27+,28-/m1/s1
InChIKeyTUSBNAZTENHWPG-KKVCJECGSA-N
MW568.10 g/mol
LogP5.16
Rot. Bonds4

About CID 99986912

CID 99986912 (PubChem CID 99986912) has the molecular formula C28H23ClFN3O3S2 and a molecular weight of 568.10 g/mol.

Molecular Properties

Compound NameCID 99986912
PubChem CID99986912
Molecular FormulaC28H23ClFN3O3S2
Molecular Weight568.10 g/mol
Exact Mass567.09
IUPAC Name—
SMILESCOc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1
InChIInChI=1S/C28H23ClFN3O3S2/c1-32-15-22(17-5-7-18(29)8-6-17)28(27(32)21-13-19(30)9-12-23(21)31-24(27)34)25(35)33(26(37)38-28)14-16-3-10-20(36-2)11-4-16/h3-13,22H,14-15H2,1-2H3,(H,31,34)/t22-,27+,28-/m1/s1
InChIKeyTUSBNAZTENHWPG-KKVCJECGSA-N
XLogP5.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 99986912?
The IUPAC name of CID 99986912 (CID 99986912) is not available.
What is the SMILES notation for CID 99986912?
The canonical SMILES for CID 99986912 is COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]32C(=O)Nc3ccc(F)cc32)cc1.
What is the InChIKey of CID 99986912?
The InChIKey is TUSBNAZTENHWPG-KKVCJECGSA-N. The full InChI is InChI=1S/C28H23ClFN3O3S2/c1-32-15-22(17-5-7-18(29)8-6-17)28(27(32)21-13-19(30)9-12-23(21)31-24(27)34)25(35)33(26(37)38-28)14-16-3-10-20(36-2)11-4-16/h3-13,22H,14-15H2,1-2H3,(H,31,34)/t22-,27+,28-/m1/s1.
What are the key properties of CID 99986912?
CID 99986912 has a molecular weight of 568.10 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 99986912 is sourced from PubChem (CID 99986912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).