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-methoxy-4-pyridinyl)thiophene-2-carboxamide

C25H28ClN3O5S — CID 118468670

IUPACN-[(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-methoxy-4-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)ccn1
InChIInChI=1S/C25H28ClN3O5S/c1-33-20-11-15(9-10-27-20)18-7-8-19(35-18)24(31)28-21(14-5-3-2-4-6-14)25(32)29-12-16(26)23-22(29)17(30)13-34-23/h7-11,14,16,21-23H,2-6,12-13H2,1H3,(H,28,31)/t16-,21-,22+,23+/m0/s1
InChIKeyFLDXVFAWFMLTGY-SVCSISOJSA-N
MW518.04 g/mol
LogP3.28
Rot. Bonds6

About 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-methoxy-4-pyridinyl)thiophene-2-carboxamide

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-methoxy-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 118468670) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is 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-methoxy-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(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-methoxy-4-pyridinyl)thiophene-2-carboxamide
PubChem CID118468670
Molecular FormulaC25H28ClN3O5S
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC NameN-[(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-methoxy-4-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)ccn1
InChIInChI=1S/C25H28ClN3O5S/c1-33-20-11-15(9-10-27-20)18-7-8-19(35-18)24(31)28-21(14-5-3-2-4-6-14)25(32)29-12-16(26)23-22(29)17(30)13-34-23/h7-11,14,16,21-23H,2-6,12-13H2,1H3,(H,28,31)/t16-,21-,22+,23+/m0/s1
InChIKeyFLDXVFAWFMLTGY-SVCSISOJSA-N
XLogP3.28
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 53.28
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 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-methoxy-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 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-methoxy-4-pyridinyl)thiophene-2-carboxamide (CID 118468670) is 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-methoxy-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 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-methoxy-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 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-methoxy-4-pyridinyl)thiophene-2-carboxamide is COc1cc(-c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)ccn1.
What is the InChIKey of 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-methoxy-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is FLDXVFAWFMLTGY-SVCSISOJSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-33-20-11-15(9-10-27-20)18-7-8-19(35-18)24(31)28-21(14-5-3-2-4-6-14)25(32)29-12-16(26)23-22(29)17(30)13-34-23/h7-11,14,16,21-23H,2-6,12-13H2,1H3,(H,28,31)/t16-,21-,22+,23+/m0/s1.
What are the key properties of 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-methoxy-4-pyridinyl)thiophene-2-carboxamide?
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-methoxy-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxy-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 118468670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).