CID 156802196

C27H36FN8O2S- — CID 156802196

IUPAC—
SMILES[H]/N=[S-](=O)/[C@@H](CC)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C27H36FN8O2S/c1-5-23(39(29)37)17-13-36(14-17)26-20-12-31-25(10-18(20)19(11-32-26)16(2)3)33-24-6-8-30-27(34-24)35-9-7-22(38-4)21(28)15-35/h6,8,10-12,16-17,21-23,29H,5,7,9,13-15H2,1-4H3,(H,30,31,33,34)/q-1/t21-,22+,23-/m0/s1
InChIKeyFRIVIDJBLVPJLG-ZRBLBEILSA-N
MW555.70 g/mol
LogP4.79
Rot. Bonds9

About CID 156802196

CID 156802196 (PubChem CID 156802196) has the molecular formula C27H36FN8O2S- and a molecular weight of 555.70 g/mol.

Molecular Properties

Compound NameCID 156802196
PubChem CID156802196
Molecular FormulaC27H36FN8O2S-
Molecular Weight555.70 g/mol
Exact Mass555.27
IUPAC Name—
SMILES[H]/N=[S-](=O)/[C@@H](CC)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1
InChIInChI=1S/C27H36FN8O2S/c1-5-23(39(29)37)17-13-36(14-17)26-20-12-31-25(10-18(20)19(11-32-26)16(2)3)33-24-6-8-30-27(34-24)35-9-7-22(38-4)21(28)15-35/h6,8,10-12,16-17,21-23,29H,5,7,9,13-15H2,1-4H3,(H,30,31,33,34)/q-1/t21-,22+,23-/m0/s1
InChIKeyFRIVIDJBLVPJLG-ZRBLBEILSA-N
XLogP4.79
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156802196?
The IUPAC name of CID 156802196 (CID 156802196) is not available.
What is the SMILES notation for CID 156802196?
The canonical SMILES for CID 156802196 is [H]/N=[S-](=O)/[C@@H](CC)C1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)ncc23)C1.
What is the InChIKey of CID 156802196?
The InChIKey is FRIVIDJBLVPJLG-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H36FN8O2S/c1-5-23(39(29)37)17-13-36(14-17)26-20-12-31-25(10-18(20)19(11-32-26)16(2)3)33-24-6-8-30-27(34-24)35-9-7-22(38-4)21(28)15-35/h6,8,10-12,16-17,21-23,29H,5,7,9,13-15H2,1-4H3,(H,30,31,33,34)/q-1/t21-,22+,23-/m0/s1.
What are the key properties of CID 156802196?
CID 156802196 has a molecular weight of 555.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156802196 is sourced from PubChem (CID 156802196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).