CID 98708868

C28H26N4O3S2 — CID 98708868

IUPAC—
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O3S2/c1-30-17-22(19-11-13-29-14-12-19)28(25(34)32(26(36)37-28)16-18-7-5-4-6-8-18)27(30)21-15-20(35-3)9-10-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3/t22-,27-,28-/m1/s1
InChIKeyYVZIMSNIGZLLKR-MWVDVNALSA-N
MW530.68 g/mol
LogP3.79
Rot. Bonds4

About CID 98708868

CID 98708868 (PubChem CID 98708868) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol.

Molecular Properties

Compound NameCID 98708868
PubChem CID98708868
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name—
SMILESCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C28H26N4O3S2/c1-30-17-22(19-11-13-29-14-12-19)28(25(34)32(26(36)37-28)16-18-7-5-4-6-8-18)27(30)21-15-20(35-3)9-10-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3/t22-,27-,28-/m1/s1
InChIKeyYVZIMSNIGZLLKR-MWVDVNALSA-N
XLogP3.79
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.79
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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Related Compounds

3''-benzyl-5-methoxy-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924502
CID 98204555
CID 98204555
CID 93115305
CID 93115305
CID 100832565
CID 100832565
CID 98206344
CID 98206344
CID 98708878
CID 98708878
CID 98715236
CID 98715236
CID 124769723
CID 124769723
CID 3394596
CID 3394596
5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924790
CID 100832438
CID 100832438
CID 98184879
CID 98184879

Frequently Asked Questions

What is the IUPAC name of CID 98708868?
The IUPAC name of CID 98708868 (CID 98708868) is not available.
What is the SMILES notation for CID 98708868?
The canonical SMILES for CID 98708868 is COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccccc1)C2=O.
What is the InChIKey of CID 98708868?
The InChIKey is YVZIMSNIGZLLKR-MWVDVNALSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-30-17-22(19-11-13-29-14-12-19)28(25(34)32(26(36)37-28)16-18-7-5-4-6-8-18)27(30)21-15-20(35-3)9-10-23(21)31(2)24(27)33/h4-15,22H,16-17H2,1-3H3/t22-,27-,28-/m1/s1.
What are the key properties of CID 98708868?
CID 98708868 has a molecular weight of 530.68 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98708868 is sourced from PubChem (CID 98708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).