2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide

C20H22ClF2N3O2S — CID 139293555

IUPAC2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)C1CCOCC1
InChIInChI=1S/C20H22ClF2N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-14(22)3-2-13(21)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m1/s1
InChIKeyIORNQDBAIIPLNO-LLVKDONJSA-N
MW441.93 g/mol
LogP4.00
Rot. Bonds4

About 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide

2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide (PubChem CID 139293555) has the molecular formula C20H22ClF2N3O2S and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
PubChem CID139293555
Molecular FormulaC20H22ClF2N3O2S
Molecular Weight441.93 g/mol
Exact Mass441.11
IUPAC Name2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCN(C(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)C1CCOCC1
InChIInChI=1S/C20H22ClF2N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-14(22)3-2-13(21)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m1/s1
InChIKeyIORNQDBAIIPLNO-LLVKDONJSA-N
XLogP4.00
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide (CID 139293555) is 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide is CN(C(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)C1CCOCC1.
What is the InChIKey of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide?
The InChIKey is IORNQDBAIIPLNO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2S/c1-25(12-4-6-28-7-5-12)17(27)9-15-16-8-11(10-26(16)20(29)24-15)18-14(22)3-2-13(21)19(18)23/h2-3,11-12H,4-10H2,1H3,(H,24,29)/t11-/m1/s1.
What are the key properties of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide?
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide has a molecular weight of 441.93 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 139293555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).