4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide

C23H24ClFN4O4S — CID 140695388

IUPAC4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide
SMILESNC(=O)c1sc(-c2ccnnc2)c([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c1F
InChIInChI=1S/C23H24ClFN4O4S/c24-13-9-29(18-14(30)10-33-19(13)18)23(32)15(11-4-2-1-3-5-11)16-17(25)21(22(26)31)34-20(16)12-6-7-27-28-8-12/h6-8,11,13,15,18-19H,1-5,9-10H2,(H2,26,31)/t13-,15-,18+,19+/m0/s1
InChIKeyHWDIBSYTJVXHFE-JECZMYCTSA-N
MW506.99 g/mol
LogP2.89
Rot. Bonds5

About 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide

4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide (PubChem CID 140695388) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide
PubChem CID140695388
Molecular FormulaC23H24ClFN4O4S
Molecular Weight506.99 g/mol
Exact Mass506.12
IUPAC Name4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide
SMILESNC(=O)c1sc(-c2ccnnc2)c([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c1F
InChIInChI=1S/C23H24ClFN4O4S/c24-13-9-29(18-14(30)10-33-19(13)18)23(32)15(11-4-2-1-3-5-11)16-17(25)21(22(26)31)34-20(16)12-6-7-27-28-8-12/h6-8,11,13,15,18-19H,1-5,9-10H2,(H2,26,31)/t13-,15-,18+,19+/m0/s1
InChIKeyHWDIBSYTJVXHFE-JECZMYCTSA-N
XLogP2.89
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide?
The IUPAC name of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide (CID 140695388) is 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide is NC(=O)c1sc(-c2ccnnc2)c([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c1F.
What is the InChIKey of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide?
The InChIKey is HWDIBSYTJVXHFE-JECZMYCTSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c24-13-9-29(18-14(30)10-33-19(13)18)23(32)15(11-4-2-1-3-5-11)16-17(25)21(22(26)31)34-20(16)12-6-7-27-28-8-12/h6-8,11,13,15,18-19H,1-5,9-10H2,(H2,26,31)/t13-,15-,18+,19+/m0/s1.
What are the key properties of 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide?
4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-5-pyridazin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 140695388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).