CID 58197649

C35H37BrN2O5S — CID 58197649

IUPAC—
SMILESCOC(=O)c1cccc(CN2C(=O)C3(NC2SCc2cccc(C(C)=O)c2)c2cc(Br)ccc2CC32CCC(OC)CC2)c1
InChIInChI=1S/C35H37BrN2O5S/c1-22(39)25-8-5-7-24(17-25)21-44-33-37-35(32(41)38(33)20-23-6-4-9-26(16-23)31(40)43-3)30-18-28(36)11-10-27(30)19-34(35)14-12-29(42-2)13-15-34/h4-11,16-18,29,33,37H,12-15,19-21H2,1-3H3
InChIKeyNVLSHPATEKOBGW-UHFFFAOYSA-N
MW677.66 g/mol
LogP6.61
Rot. Bonds8

About CID 58197649

CID 58197649 (PubChem CID 58197649) has the molecular formula C35H37BrN2O5S and a molecular weight of 677.66 g/mol.

Molecular Properties

Compound NameCID 58197649
PubChem CID58197649
Molecular FormulaC35H37BrN2O5S
Molecular Weight677.66 g/mol
Exact Mass676.16
IUPAC Name—
SMILESCOC(=O)c1cccc(CN2C(=O)C3(NC2SCc2cccc(C(C)=O)c2)c2cc(Br)ccc2CC32CCC(OC)CC2)c1
InChIInChI=1S/C35H37BrN2O5S/c1-22(39)25-8-5-7-24(17-25)21-44-33-37-35(32(41)38(33)20-23-6-4-9-26(16-23)31(40)43-3)30-18-28(36)11-10-27(30)19-34(35)14-12-29(42-2)13-15-34/h4-11,16-18,29,33,37H,12-15,19-21H2,1-3H3
InChIKeyNVLSHPATEKOBGW-UHFFFAOYSA-N
XLogP6.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58197649?
The IUPAC name of CID 58197649 (CID 58197649) is not available.
What is the SMILES notation for CID 58197649?
The canonical SMILES for CID 58197649 is COC(=O)c1cccc(CN2C(=O)C3(NC2SCc2cccc(C(C)=O)c2)c2cc(Br)ccc2CC32CCC(OC)CC2)c1.
What is the InChIKey of CID 58197649?
The InChIKey is NVLSHPATEKOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN2O5S/c1-22(39)25-8-5-7-24(17-25)21-44-33-37-35(32(41)38(33)20-23-6-4-9-26(16-23)31(40)43-3)30-18-28(36)11-10-27(30)19-34(35)14-12-29(42-2)13-15-34/h4-11,16-18,29,33,37H,12-15,19-21H2,1-3H3.
What are the key properties of CID 58197649?
CID 58197649 has a molecular weight of 677.66 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197649 is sourced from PubChem (CID 58197649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).