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

C25H29ClN4O4S — CID 118471153

IUPACN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide
SMILESCCc1cc(-c2ccc(C(=O)NC(C=O)C3CCCC[C@@H]3N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)s2)cnn1
InChIInChI=1S/C25H29ClN4O4S/c1-2-15-9-14(10-27-29-15)21-7-8-22(35-21)25(33)28-18(12-31)16-5-3-4-6-19(16)30-11-17(26)24-23(30)20(32)13-34-24/h7-10,12,16-19,23-24H,2-6,11,13H2,1H3,(H,28,33)/t16?,17-,18?,19-,23+,24+/m0/s1
InChIKeyRZNHNIQYCRLTFS-DBQQBHARSA-N
MW517.05 g/mol
LogP2.88
Rot. Bonds7

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

N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide (PubChem CID 118471153) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide
PubChem CID118471153
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
IUPAC NameN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide
SMILESCCc1cc(-c2ccc(C(=O)NC(C=O)C3CCCC[C@@H]3N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)s2)cnn1
InChIInChI=1S/C25H29ClN4O4S/c1-2-15-9-14(10-27-29-15)21-7-8-22(35-21)25(33)28-18(12-31)16-5-3-4-6-19(16)30-11-17(26)24-23(30)20(32)13-34-24/h7-10,12,16-19,23-24H,2-6,11,13H2,1H3,(H,28,33)/t16?,17-,18?,19-,23+,24+/m0/s1
InChIKeyRZNHNIQYCRLTFS-DBQQBHARSA-N
XLogP2.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide (CID 118471153) is N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide is CCc1cc(-c2ccc(C(=O)NC(C=O)C3CCCC[C@@H]3N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)s2)cnn1.
What is the InChIKey of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide?
The InChIKey is RZNHNIQYCRLTFS-DBQQBHARSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-2-15-9-14(10-27-29-15)21-7-8-22(35-21)25(33)28-18(12-31)16-5-3-4-6-19(16)30-11-17(26)24-23(30)20(32)13-34-24/h7-10,12,16-19,23-24H,2-6,11,13H2,1H3,(H,28,33)/t16?,17-,18?,19-,23+,24+/m0/s1.
What are the key properties of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide?
N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide has a molecular weight of 517.05 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-(6-ethylpyridazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 118471153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).