CID 98363756

C25H23N3O4S2 — CID 98363756

IUPAC—
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O
InChIInChI=1S/C25H23N3O4S2/c1-15-8-9-19-17(12-15)24(21(29)27(19)3)25(18(14-26(24)2)20-7-5-11-32-20)22(30)28(23(33)34-25)13-16-6-4-10-31-16/h4-12,18H,13-14H2,1-3H3/t18-,24+,25-/m1/s1
InChIKeyDZPGGQKWPDGVDA-AYCKEJKLSA-N
MW493.61 g/mol
LogP3.88
Rot. Bonds3

About CID 98363756

CID 98363756 (PubChem CID 98363756) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol.

Molecular Properties

Compound NameCID 98363756
PubChem CID98363756
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name—
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O
InChIInChI=1S/C25H23N3O4S2/c1-15-8-9-19-17(12-15)24(21(29)27(19)3)25(18(14-26(24)2)20-7-5-11-32-20)22(30)28(23(33)34-25)13-16-6-4-10-31-16/h4-12,18H,13-14H2,1-3H3/t18-,24+,25-/m1/s1
InChIKeyDZPGGQKWPDGVDA-AYCKEJKLSA-N
XLogP3.88
TPSA70.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 98363756?
The IUPAC name of CID 98363756 (CID 98363756) is not available.
What is the SMILES notation for CID 98363756?
The canonical SMILES for CID 98363756 is Cc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O.
What is the InChIKey of CID 98363756?
The InChIKey is DZPGGQKWPDGVDA-AYCKEJKLSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-15-8-9-19-17(12-15)24(21(29)27(19)3)25(18(14-26(24)2)20-7-5-11-32-20)22(30)28(23(33)34-25)13-16-6-4-10-31-16/h4-12,18H,13-14H2,1-3H3/t18-,24+,25-/m1/s1.
What are the key properties of CID 98363756?
CID 98363756 has a molecular weight of 493.61 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98363756 is sourced from PubChem (CID 98363756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).