CID 58321470

C35H31N4O5S4 — CID 58321470

IUPAC—

SMILES[CH]=Cc1ccc(N2c3ccc(/C=c4\s/c(=c5/s/c(=C6/SC(=S)N(CC)C6=O)n(CC)c5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1

InChIInChI=1S/C35H31N4O5S4/c1-4-19-10-13-21(14-11-19)39-24-9-7-8-22(24)23-16-20(12-15-25(23)39)17-26-30(42)38(18-27(40)41)34(46-26)28-31(43)36(5-2)33(47-28)29-32(44)37(6-3)35(45)48-29/h1,4,10-17,22,24H,5-9,18H2,2-3H3,(H,40,41)/b4-1?,26-17-,33-29+,34-28+

InChIKeyYDFVIJRYGMLSQA-PGOFJCCGSA-N

MW715.92 g/mol

LogP4.58

Rot. Bonds7

About CID 58321470

CID 58321470 (PubChem CID 58321470) has the molecular formula C35H31N4O5S4 and a molecular weight of 715.92 g/mol.

Molecular Properties

Compound Name	CID 58321470
PubChem CID	58321470
Molecular Formula	C35H31N4O5S4
Molecular Weight	715.92 g/mol
Exact Mass	715.12
IUPAC Name	—
SMILES	[CH]=Cc1ccc(N2c3ccc(/C=c4\s/c(=c5/s/c(=C6/SC(=S)N(CC)C6=O)n(CC)c5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1
InChI	InChI=1S/C35H31N4O5S4/c1-4-19-10-13-21(14-11-19)39-24-9-7-8-22(24)23-16-20(12-15-25(23)39)17-26-30(42)38(18-27(40)41)34(46-26)28-31(43)36(5-2)33(47-28)29-32(44)37(6-3)35(45)48-29/h1,4,10-17,22,24H,5-9,18H2,2-3H3,(H,40,41)/b4-1?,26-17-,33-29+,34-28+
InChIKey	YDFVIJRYGMLSQA-PGOFJCCGSA-N
XLogP	4.58
TPSA	104.85 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 58321470?

The IUPAC name of CID 58321470 (CID 58321470) is not available.

What is the SMILES notation for CID 58321470?

The canonical SMILES for CID 58321470 is [CH]=Cc1ccc(N2c3ccc(/C=c4\s/c(=c5/s/c(=C6/SC(=S)N(CC)C6=O)n(CC)c5=O)n(CC(=O)O)c4=O)cc3C3CCCC32)cc1.

What is the InChIKey of CID 58321470?

The InChIKey is YDFVIJRYGMLSQA-PGOFJCCGSA-N. The full InChI is InChI=1S/C35H31N4O5S4/c1-4-19-10-13-21(14-11-19)39-24-9-7-8-22(24)23-16-20(12-15-25(23)39)17-26-30(42)38(18-27(40)41)34(46-26)28-31(43)36(5-2)33(47-28)29-32(44)37(6-3)35(45)48-29/h1,4,10-17,22,24H,5-9,18H2,2-3H3,(H,40,41)/b4-1?,26-17-,33-29+,34-28+.

What are the key properties of CID 58321470?

CID 58321470 has a molecular weight of 715.92 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58321470 is sourced from PubChem (CID 58321470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).