3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide

C24H27ClN4O4S — CID 140695417

IUPAC3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide
SMILESCc1nnccc1-c1cc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(C(N)=O)s1
InChIInChI=1S/C24H27ClN4O4S/c1-12-14(7-8-27-28-12)18-9-15(22(34-18)23(26)31)19(13-5-3-2-4-6-13)24(32)29-10-16(25)21-20(29)17(30)11-33-21/h7-9,13,16,19-21H,2-6,10-11H2,1H3,(H2,26,31)/t16-,19-,20+,21+/m0/s1
InChIKeyXSMXQEGCYLSQCP-VRXWPRPYSA-N
MW503.02 g/mol
LogP3.06
Rot. Bonds5

About 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide

3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide (PubChem CID 140695417) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide
PubChem CID140695417
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide
SMILESCc1nnccc1-c1cc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(C(N)=O)s1
InChIInChI=1S/C24H27ClN4O4S/c1-12-14(7-8-27-28-12)18-9-15(22(34-18)23(26)31)19(13-5-3-2-4-6-13)24(32)29-10-16(25)21-20(29)17(30)11-33-21/h7-9,13,16,19-21H,2-6,10-11H2,1H3,(H2,26,31)/t16-,19-,20+,21+/m0/s1
InChIKeyXSMXQEGCYLSQCP-VRXWPRPYSA-N
XLogP3.06
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide (CID 140695417) is 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide is Cc1nnccc1-c1cc([C@@H](C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)C2CCCCC2)c(C(N)=O)s1.
What is the InChIKey of 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide?
The InChIKey is XSMXQEGCYLSQCP-VRXWPRPYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-12-14(7-8-27-28-12)18-9-15(22(34-18)23(26)31)19(13-5-3-2-4-6-13)24(32)29-10-16(25)21-20(29)17(30)11-33-21/h7-9,13,16,19-21H,2-6,10-11H2,1H3,(H2,26,31)/t16-,19-,20+,21+/m0/s1.
What are the key properties of 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide?
3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide has a molecular weight of 503.02 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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-(3-methylpyridazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 140695417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).