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

C25H29ClN4O4S — CID 130316772

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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)n1
InChIInChI=1S/C25H29ClN4O4S/c1-13-16(10-27-14(2)28-13)19-8-9-20(35-19)24(32)29-21(15-6-4-3-5-7-15)25(33)30-11-17(26)23-22(30)18(31)12-34-23/h8-10,15,17,21-23H,3-7,11-12H2,1-2H3,(H,29,32)/t17-,21?,22+,23+/m0/s1
InChIKeyQZNZUAQJQNRICS-OWNAPAIOSA-N
MW517.05 g/mol
LogP3.29
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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide (PubChem CID 130316772) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide
PubChem CID130316772
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)n1
InChIInChI=1S/C25H29ClN4O4S/c1-13-16(10-27-14(2)28-13)19-8-9-20(35-19)24(32)29-21(15-6-4-3-5-7-15)25(33)30-11-17(26)23-22(30)18(31)12-34-23/h8-10,15,17,21-23H,3-7,11-12H2,1-2H3,(H,29,32)/t17-,21?,22+,23+/m0/s1
InChIKeyQZNZUAQJQNRICS-OWNAPAIOSA-N
XLogP3.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

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-[(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
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-[(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-(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]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 118468724
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

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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide (CID 130316772) 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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)c(C)n1.
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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide?
The InChIKey is QZNZUAQJQNRICS-OWNAPAIOSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-13-16(10-27-14(2)28-13)19-8-9-20(35-19)24(32)29-21(15-6-4-3-5-7-15)25(33)30-11-17(26)23-22(30)18(31)12-34-23/h8-10,15,17,21-23H,3-7,11-12H2,1-2H3,(H,29,32)/t17-,21?,22+,23+/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-(2,4-dimethylpyrimidin-5-yl)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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide has a molecular weight of 517.05 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2,4-dimethylpyrimidin-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 130316772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).