CID 58169171

C16H17ClN7O2S2 — CID 58169171

IUPAC—
SMILES[NH]CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H17ClN7O2S2/c17-10-8-19-16(12-3-4-14(27-12)28(25,26)20-6-5-18)22-15(10)21-13-7-11(23-24-13)9-1-2-9/h3-4,7-9,18,20H,1-2,5-6H2,(H2,19,21,22,23,24)
InChIKeyVHHYKUBVMAKMPO-UHFFFAOYSA-N
MW438.95 g/mol
LogP2.76
Rot. Bonds8

About CID 58169171

CID 58169171 (PubChem CID 58169171) has the molecular formula C16H17ClN7O2S2 and a molecular weight of 438.95 g/mol.

Molecular Properties

Compound NameCID 58169171
PubChem CID58169171
Molecular FormulaC16H17ClN7O2S2
Molecular Weight438.95 g/mol
Exact Mass438.06
IUPAC Name—
SMILES[NH]CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H17ClN7O2S2/c17-10-8-19-16(12-3-4-14(27-12)28(25,26)20-6-5-18)22-15(10)21-13-7-11(23-24-13)9-1-2-9/h3-4,7-9,18,20H,1-2,5-6H2,(H2,19,21,22,23,24)
InChIKeyVHHYKUBVMAKMPO-UHFFFAOYSA-N
XLogP2.76
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58169171?
The IUPAC name of CID 58169171 (CID 58169171) is not available.
What is the SMILES notation for CID 58169171?
The canonical SMILES for CID 58169171 is [NH]CCNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of CID 58169171?
The InChIKey is VHHYKUBVMAKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN7O2S2/c17-10-8-19-16(12-3-4-14(27-12)28(25,26)20-6-5-18)22-15(10)21-13-7-11(23-24-13)9-1-2-9/h3-4,7-9,18,20H,1-2,5-6H2,(H2,19,21,22,23,24).
What are the key properties of CID 58169171?
CID 58169171 has a molecular weight of 438.95 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58169171 is sourced from PubChem (CID 58169171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).