N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide

C24H26ClN3O5S — CID 118468611

IUPACN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccc[n+]([O-])c2)s1
InChIInChI=1S/C24H26ClN3O5S/c25-16-12-28(21-17(29)13-33-22(16)21)24(31)20(14-5-2-1-3-6-14)26-23(30)19-9-8-18(34-19)15-7-4-10-27(32)11-15/h4,7-11,14,16,20-22H,1-3,5-6,12-13H2,(H,26,30)/t16-,20-,21+,22+/m0/s1
InChIKeyHMBMWMLWZRYGBJ-FBEWHJACSA-N
MW504.01 g/mol
LogP2.51
Rot. Bonds5

About N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide (PubChem CID 118468611) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide
PubChem CID118468611
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC NameN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccc[n+]([O-])c2)s1
InChIInChI=1S/C24H26ClN3O5S/c25-16-12-28(21-17(29)13-33-22(16)21)24(31)20(14-5-2-1-3-6-14)26-23(30)19-9-8-18(34-19)15-7-4-10-27(32)11-15/h4,7-11,14,16,20-22H,1-3,5-6,12-13H2,(H,26,30)/t16-,20-,21+,22+/m0/s1
InChIKeyHMBMWMLWZRYGBJ-FBEWHJACSA-N
XLogP2.51
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide (CID 118468611) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccc[n+]([O-])c2)s1.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide?
The InChIKey is HMBMWMLWZRYGBJ-FBEWHJACSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c25-16-12-28(21-17(29)13-33-22(16)21)24(31)20(14-5-2-1-3-6-14)26-23(30)19-9-8-18(34-19)15-7-4-10-27(32)11-15/h4,7-11,14,16,20-22H,1-3,5-6,12-13H2,(H,26,30)/t16-,20-,21+,22+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide?
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 118468611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).