CID 143065392

C19H21N2O3S2+ — CID 143065392

IUPAC—
SMILESO=C(O)C1(N[SH+](=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N2O3S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-26(24)17-7-6-16(25-17)14-8-10-20-11-9-14/h1-8,15,20H,9-12H2,(H,21,24)(H,22,23)/p+1/t15-,19?,26?/m1/s1
InChIKeyCHTVTLPWFFMCEW-GTNZPDLFSA-O
MW389.52 g/mol
LogP2.70
Rot. Bonds6

About CID 143065392

CID 143065392 (PubChem CID 143065392) has the molecular formula C19H21N2O3S2+ and a molecular weight of 389.52 g/mol.

Molecular Properties

Compound NameCID 143065392
PubChem CID143065392
Molecular FormulaC19H21N2O3S2+
Molecular Weight389.52 g/mol
Exact Mass389.10
IUPAC Name—
SMILESO=C(O)C1(N[SH+](=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H20N2O3S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-26(24)17-7-6-16(25-17)14-8-10-20-11-9-14/h1-8,15,20H,9-12H2,(H,21,24)(H,22,23)/p+1/t15-,19?,26?/m1/s1
InChIKeyCHTVTLPWFFMCEW-GTNZPDLFSA-O
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 143065392?
The IUPAC name of CID 143065392 (CID 143065392) is not available.
What is the SMILES notation for CID 143065392?
The canonical SMILES for CID 143065392 is O=C(O)C1(N[SH+](=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of CID 143065392?
The InChIKey is CHTVTLPWFFMCEW-GTNZPDLFSA-O. The full InChI is InChI=1S/C19H20N2O3S2/c22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-26(24)17-7-6-16(25-17)14-8-10-20-11-9-14/h1-8,15,20H,9-12H2,(H,21,24)(H,22,23)/p+1/t15-,19?,26?/m1/s1.
What are the key properties of CID 143065392?
CID 143065392 has a molecular weight of 389.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143065392 is sourced from PubChem (CID 143065392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).