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

C26H30ClN3O4S — CID 130316748

IUPACN-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)cn1
InChIInChI=1S/C26H30ClN3O4S/c1-14-11-28-15(2)10-17(14)20-8-9-21(35-20)25(32)29-22(16-6-4-3-5-7-16)26(33)30-12-18(27)24-23(30)19(31)13-34-24/h8-11,16,18,22-24H,3-7,12-13H2,1-2H3,(H,29,32)/t18-,22?,23+,24+/m0/s1
InChIKeyQFROONXAYAPHSD-BELCSOQASA-N
MW516.06 g/mol
LogP3.89
Rot. Bonds5

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

N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 130316748) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide
PubChem CID130316748
Molecular FormulaC26H30ClN3O4S
Molecular Weight516.06 g/mol
Exact Mass515.16
IUPAC NameN-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)cn1
InChIInChI=1S/C26H30ClN3O4S/c1-14-11-28-15(2)10-17(14)20-8-9-21(35-20)25(32)29-22(16-6-4-3-5-7-16)26(33)30-12-18(27)24-23(30)19(31)13-34-24/h8-11,16,18,22-24H,3-7,12-13H2,1-2H3,(H,29,32)/t18-,22?,23+,24+/m0/s1
InChIKeyQFROONXAYAPHSD-BELCSOQASA-N
XLogP3.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide with MolForge

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Related Compounds

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-(2-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 118468671
N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide
CID 130316772
N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide
CID 123345776
N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-pyrazin-2-ylthiophene-2-carboxamide
CID 123326902
N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide
CID 130316731
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 118468773
N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide
CID 130316777
N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide
CID 123550510
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
N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(3-fluoro-4-pyridinyl)-1,3-thiazole-2-carboxamide
CID 130316774
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-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide
CID 118468680
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-5-(2-cyclopropyl-4-pyridinyl)-1,3-thiazole-2-carboxamide
CID 118471708

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide (CID 130316748) is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide is Cc1cc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)cn1.
What is the InChIKey of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is QFROONXAYAPHSD-BELCSOQASA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-14-11-28-15(2)10-17(14)20-8-9-21(35-20)25(32)29-22(16-6-4-3-5-7-16)26(33)30-12-18(27)24-23(30)19(31)13-34-24/h8-11,16,18,22-24H,3-7,12-13H2,1-2H3,(H,29,32)/t18-,22?,23+,24+/m0/s1.
What are the key properties of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide?
N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 516.06 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2,5-dimethyl-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 130316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).