CID 98715236

C28H25ClN4O3S2 — CID 98715236

IUPAC—
SMILESCOc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2cccnc2)CN(C)[C@@]32C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H25ClN4O3S2/c1-31-16-22(18-5-4-12-30-14-18)28(27(31)21-13-19(29)8-11-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-6-9-20(36-3)10-7-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m1/s1
InChIKeyITCRFMWLNNZYHU-KKVCJECGSA-N
MW565.12 g/mol
LogP4.44
Rot. Bonds4

About CID 98715236

CID 98715236 (PubChem CID 98715236) has the molecular formula C28H25ClN4O3S2 and a molecular weight of 565.12 g/mol.

Molecular Properties

Compound NameCID 98715236
PubChem CID98715236
Molecular FormulaC28H25ClN4O3S2
Molecular Weight565.12 g/mol
Exact Mass564.11
IUPAC Name—
SMILESCOc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2cccnc2)CN(C)[C@@]32C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H25ClN4O3S2/c1-31-16-22(18-5-4-12-30-14-18)28(27(31)21-13-19(29)8-11-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-6-9-20(36-3)10-7-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m1/s1
InChIKeyITCRFMWLNNZYHU-KKVCJECGSA-N
XLogP4.44
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 98715236?
The IUPAC name of CID 98715236 (CID 98715236) is not available.
What is the SMILES notation for CID 98715236?
The canonical SMILES for CID 98715236 is COc1ccc(CN2C(=O)[C@]3(SC2=S)[C@@H](c2cccnc2)CN(C)[C@@]32C(=O)N(C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of CID 98715236?
The InChIKey is ITCRFMWLNNZYHU-KKVCJECGSA-N. The full InChI is InChI=1S/C28H25ClN4O3S2/c1-31-16-22(18-5-4-12-30-14-18)28(27(31)21-13-19(29)8-11-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-6-9-20(36-3)10-7-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m1/s1.
What are the key properties of CID 98715236?
CID 98715236 has a molecular weight of 565.12 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98715236 is sourced from PubChem (CID 98715236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).