CID 54753855

C30H24Cl2FN5O3S — CID 54753855

IUPAC—
SMILESCN1CC(c2ccc(F)cc2)C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H24Cl2FN5O3S/c1-36-16-20(17-10-12-18(33)13-11-17)29(28(36)19-6-2-3-9-23(19)34-26(28)39)27(40)38-15-5-14-37-25(35-41-30(37,38)42-29)24-21(31)7-4-8-22(24)32/h2-4,6-13,20H,5,14-16H2,1H3,(H,34,39)
InChIKeyFUQZYCPCLJWJFU-UHFFFAOYSA-N
MW624.53 g/mol
LogP5.03
Rot. Bonds2

About CID 54753855

CID 54753855 (PubChem CID 54753855) has the molecular formula C30H24Cl2FN5O3S and a molecular weight of 624.53 g/mol.

Molecular Properties

Compound NameCID 54753855
PubChem CID54753855
Molecular FormulaC30H24Cl2FN5O3S
Molecular Weight624.53 g/mol
Exact Mass623.10
IUPAC Name—
SMILESCN1CC(c2ccc(F)cc2)C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H24Cl2FN5O3S/c1-36-16-20(17-10-12-18(33)13-11-17)29(28(36)19-6-2-3-9-23(19)34-26(28)39)27(40)38-15-5-14-37-25(35-41-30(37,38)42-29)24-21(31)7-4-8-22(24)32/h2-4,6-13,20H,5,14-16H2,1H3,(H,34,39)
InChIKeyFUQZYCPCLJWJFU-UHFFFAOYSA-N
XLogP5.03
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 54753855?
The IUPAC name of CID 54753855 (CID 54753855) is not available.
What is the SMILES notation for CID 54753855?
The canonical SMILES for CID 54753855 is CN1CC(c2ccc(F)cc2)C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 54753855?
The InChIKey is FUQZYCPCLJWJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2FN5O3S/c1-36-16-20(17-10-12-18(33)13-11-17)29(28(36)19-6-2-3-9-23(19)34-26(28)39)27(40)38-15-5-14-37-25(35-41-30(37,38)42-29)24-21(31)7-4-8-22(24)32/h2-4,6-13,20H,5,14-16H2,1H3,(H,34,39).
What are the key properties of CID 54753855?
CID 54753855 has a molecular weight of 624.53 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54753855 is sourced from PubChem (CID 54753855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).