(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione

C28H34N4O3S2 — CID 99098375

IUPAC(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C28H34N4O3S2/c1-3-4-5-6-14-28(2)26(34)31(27(35)29-28)18-23(33)32-25(22-13-9-16-37-22)21-12-7-10-19(24(21)30-32)17-20-11-8-15-36-20/h8-9,11,13,15-17,21,25H,3-7,10,12,14,18H2,1-2H3,(H,29,35)/b19-17-/t21-,25+,28+/m0/s1
InChIKeySICGCCPYAUHDKQ-XHKNGKCPSA-N
MW538.74 g/mol
LogP6.21
Rot. Bonds9

About (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione

(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione (PubChem CID 99098375) has the molecular formula C28H34N4O3S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
PubChem CID99098375
Molecular FormulaC28H34N4O3S2
Molecular Weight538.74 g/mol
Exact Mass538.21
IUPAC Name(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C28H34N4O3S2/c1-3-4-5-6-14-28(2)26(34)31(27(35)29-28)18-23(33)32-25(22-13-9-16-37-22)21-12-7-10-19(24(21)30-32)17-20-11-8-15-36-20/h8-9,11,13,15-17,21,25H,3-7,10,12,14,18H2,1-2H3,(H,29,35)/b19-17-/t21-,25+,28+/m0/s1
InChIKeySICGCCPYAUHDKQ-XHKNGKCPSA-N
XLogP6.21
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione (CID 99098375) is (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione is CCCCCC[C@@]1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O.
What is the InChIKey of (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The InChIKey is SICGCCPYAUHDKQ-XHKNGKCPSA-N. The full InChI is InChI=1S/C28H34N4O3S2/c1-3-4-5-6-14-28(2)26(34)31(27(35)29-28)18-23(33)32-25(22-13-9-16-37-22)21-12-7-10-19(24(21)30-32)17-20-11-8-15-36-20/h8-9,11,13,15-17,21,25H,3-7,10,12,14,18H2,1-2H3,(H,29,35)/b19-17-/t21-,25+,28+/m0/s1.
What are the key properties of (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione has a molecular weight of 538.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 99098375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).