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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

C26H29ClN4O4S — CID 123550510

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[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
SMILESO=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCCC1)c1ccc(-c2cc(C3CC3)cnn2)s1
InChIInChI=1S/C26H29ClN4O4S/c27-17-12-31(23-19(32)13-35-24(17)23)26(34)22(15-4-2-1-3-5-15)29-25(33)21-9-8-20(36-21)18-10-16(11-28-30-18)14-6-7-14/h8-11,14-15,17,22-24H,1-7,12-13H2,(H,29,33)
InChIKeyNNPAUJLJTFBVRA-UHFFFAOYSA-N
MW529.06 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 123550510) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123550510
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[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
SMILESO=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCCC1)c1ccc(-c2cc(C3CC3)cnn2)s1
InChIInChI=1S/C26H29ClN4O4S/c27-17-12-31(23-19(32)13-35-24(17)23)26(34)22(15-4-2-1-3-5-15)29-25(33)21-9-8-20(36-21)18-10-16(11-28-30-18)14-6-7-14/h8-11,14-15,17,22-24H,1-7,12-13H2,(H,29,33)
InChIKeyNNPAUJLJTFBVRA-UHFFFAOYSA-N
XLogP3.55
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCCC1)c1ccc(-c2cc(C3CC3)cnn2)s1.
What is the InChIKey of 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?
The InChIKey is NNPAUJLJTFBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-17-12-31(23-19(32)13-35-24(17)23)26(34)22(15-4-2-1-3-5-15)29-25(33)21-9-8-20(36-21)18-10-16(11-28-30-18)14-6-7-14/h8-11,14-15,17,22-24H,1-7,12-13H2,(H,29,33).
What are the key properties of 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?
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 has a molecular weight of 529.06 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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