5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide

C19H24ClN3O4S2 — CID 25480480

IUPAC5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H24ClN3O4S2/c20-11-5-6-15-12(9-11)13(7-8-28-15)21-17(24)4-2-1-3-16-18-14(10-29(16,26)27)22-19(25)23-18/h5-6,9,13-14,16,18H,1-4,7-8,10H2,(H,21,24)(H2,22,23,25)/t13-,14+,16+,18+/m0/s1
InChIKeyKPZCILVYMAKUFD-GARXJVFOSA-N
MW458.01 g/mol
LogP2.40
Rot. Bonds6

About 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide

5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide (PubChem CID 25480480) has the molecular formula C19H24ClN3O4S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide
PubChem CID25480480
Molecular FormulaC19H24ClN3O4S2
Molecular Weight458.01 g/mol
Exact Mass457.09
IUPAC Name5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide
SMILESO=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H24ClN3O4S2/c20-11-5-6-15-12(9-11)13(7-8-28-15)21-17(24)4-2-1-3-16-18-14(10-29(16,26)27)22-19(25)23-18/h5-6,9,13-14,16,18H,1-4,7-8,10H2,(H,21,24)(H2,22,23,25)/t13-,14+,16+,18+/m0/s1
InChIKeyKPZCILVYMAKUFD-GARXJVFOSA-N
XLogP2.40
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide with MolForge

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Related Compounds

6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926799
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
CID 124721352
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 129420096
N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
CID 129419906
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 126576512
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide
CID 124736839

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide?
The IUPAC name of 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide (CID 25480480) is 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide?
The canonical SMILES for 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide is O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N[C@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide?
The InChIKey is KPZCILVYMAKUFD-GARXJVFOSA-N. The full InChI is InChI=1S/C19H24ClN3O4S2/c20-11-5-6-15-12(9-11)13(7-8-28-15)21-17(24)4-2-1-3-16-18-14(10-29(16,26)27)22-19(25)23-18/h5-6,9,13-14,16,18H,1-4,7-8,10H2,(H,21,24)(H2,22,23,25)/t13-,14+,16+,18+/m0/s1.
What are the key properties of 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide?
5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide has a molecular weight of 458.01 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide is sourced from PubChem (CID 25480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).