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

C25H28ClN3O4S — CID 118468671

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-methyl-4-pyridinyl)thiophene-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)ccn1
InChIInChI=1S/C25H28ClN3O4S/c1-14-11-16(9-10-27-14)19-7-8-20(34-19)24(31)28-21(15-5-3-2-4-6-15)25(32)29-12-17(26)23-22(29)18(30)13-33-23/h7-11,15,17,21-23H,2-6,12-13H2,1H3,(H,28,31)/t17-,21-,22+,23+/m0/s1
InChIKeyWOLBGFZLMWKIDO-AIZKBTNYSA-N
MW502.04 g/mol
LogP3.58
Rot. Bonds5

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-methyl-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-methyl-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 118468671) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 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-methyl-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-methyl-4-pyridinyl)thiophene-2-carboxamide
PubChem CID118468671
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
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-methyl-4-pyridinyl)thiophene-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)ccn1
InChIInChI=1S/C25H28ClN3O4S/c1-14-11-16(9-10-27-14)19-7-8-20(34-19)24(31)28-21(15-5-3-2-4-6-15)25(32)29-12-17(26)23-22(29)18(30)13-33-23/h7-11,15,17,21-23H,2-6,12-13H2,1H3,(H,28,31)/t17-,21-,22+,23+/m0/s1
InChIKeyWOLBGFZLMWKIDO-AIZKBTNYSA-N
XLogP3.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-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-methyl-4-pyridinyl)thiophene-2-carboxamide (CID 118468671) 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-methyl-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-methyl-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-methyl-4-pyridinyl)thiophene-2-carboxamide is Cc1cc(-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-methyl-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is WOLBGFZLMWKIDO-AIZKBTNYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-14-11-16(9-10-27-14)19-7-8-20(34-19)24(31)28-21(15-5-3-2-4-6-15)25(32)29-12-17(26)23-22(29)18(30)13-33-23/h7-11,15,17,21-23H,2-6,12-13H2,1H3,(H,28,31)/t17-,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-methyl-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-methyl-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 118468671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).