CID 102048360

C38H33Cl2N3O3S2 — CID 102048360

IUPAC—
SMILESCSc1ccc([C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]23CC[C@]2(C3=O)[C@H](c3ccc(SC)cc3)CN(C)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C38H33Cl2N3O3S2/c1-43-21-27(22-11-15-24(47-2)16-12-22)36(38(43)26-7-4-5-10-30(26)41-35(38)45)19-20-37(34(36)44)32(23-13-17-25(48-3)18-14-23)33(42-46-37)31-28(39)8-6-9-29(31)40/h4-18,27,32H,19-21H2,1-3H3,(H,41,45)/t27-,32-,36+,37+,38-/m0/s1
InChIKeyFFGCVXITOGUDER-QYNJMXOISA-N
MW714.74 g/mol
LogP8.62
Rot. Bonds5

About CID 102048360

CID 102048360 (PubChem CID 102048360) has the molecular formula C38H33Cl2N3O3S2 and a molecular weight of 714.74 g/mol.

Molecular Properties

Compound NameCID 102048360
PubChem CID102048360
Molecular FormulaC38H33Cl2N3O3S2
Molecular Weight714.74 g/mol
Exact Mass713.13
IUPAC Name—
SMILESCSc1ccc([C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]23CC[C@]2(C3=O)[C@H](c3ccc(SC)cc3)CN(C)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C38H33Cl2N3O3S2/c1-43-21-27(22-11-15-24(47-2)16-12-22)36(38(43)26-7-4-5-10-30(26)41-35(38)45)19-20-37(34(36)44)32(23-13-17-25(48-3)18-14-23)33(42-46-37)31-28(39)8-6-9-29(31)40/h4-18,27,32H,19-21H2,1-3H3,(H,41,45)/t27-,32-,36+,37+,38-/m0/s1
InChIKeyFFGCVXITOGUDER-QYNJMXOISA-N
XLogP8.62
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 102048360?
The IUPAC name of CID 102048360 (CID 102048360) is not available.
What is the SMILES notation for CID 102048360?
The canonical SMILES for CID 102048360 is CSc1ccc([C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]23CC[C@]2(C3=O)[C@H](c3ccc(SC)cc3)CN(C)[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of CID 102048360?
The InChIKey is FFGCVXITOGUDER-QYNJMXOISA-N. The full InChI is InChI=1S/C38H33Cl2N3O3S2/c1-43-21-27(22-11-15-24(47-2)16-12-22)36(38(43)26-7-4-5-10-30(26)41-35(38)45)19-20-37(34(36)44)32(23-13-17-25(48-3)18-14-23)33(42-46-37)31-28(39)8-6-9-29(31)40/h4-18,27,32H,19-21H2,1-3H3,(H,41,45)/t27-,32-,36+,37+,38-/m0/s1.
What are the key properties of CID 102048360?
CID 102048360 has a molecular weight of 714.74 g/mol, XLogP of 8.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102048360 is sourced from PubChem (CID 102048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).