(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid

C39H33Cl2F4N8O5PS2 — CID 169425091

IUPAC(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESNCc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.O=C(O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H11ClF2N2O2S.C13H12ClF2N3S.C12H10N3O3P/c15-7-1-2-8(16)12(13(7)17)6-3-10-9(4-11(20)21)18-14(22)19(10)5-6;14-7-1-2-8(15)11(12(7)16)6-3-10-9(4-17)18-13(20)19(10)5-6;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-2,6H,3-5H2,(H,18,22)(H,20,21);1-2,6H,3-5,17H2,(H,18,20);1-10H/t2*6-;/m11./s1
InChIKeyFLDCISBSCDPMGU-GOPSZHOCSA-N
MW935.75 g/mol
LogP11.28
Rot. Bonds10

About (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid

(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid (PubChem CID 169425091) has the molecular formula C39H33Cl2F4N8O5PS2 and a molecular weight of 935.75 g/mol. Its IUPAC name is (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
PubChem CID169425091
Molecular FormulaC39H33Cl2F4N8O5PS2
Molecular Weight935.75 g/mol
Exact Mass934.11
IUPAC Name(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESNCc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.O=C(O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H11ClF2N2O2S.C13H12ClF2N3S.C12H10N3O3P/c15-7-1-2-8(16)12(13(7)17)6-3-10-9(4-11(20)21)18-14(22)19(10)5-6;14-7-1-2-8(15)11(12(7)16)6-3-10-9(4-17)18-13(20)19(10)5-6;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-2,6H,3-5H2,(H,18,22)(H,20,21);1-2,6H,3-5,17H2,(H,18,20);1-10H/t2*6-;/m11./s1
InChIKeyFLDCISBSCDPMGU-GOPSZHOCSA-N
XLogP11.28
TPSA189.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.75
LogP ≤ 511.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The IUPAC name of (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid (CID 169425091) is (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid.
What is the SMILES notation for (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The canonical SMILES for (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid is NCc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.O=C(O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The InChIKey is FLDCISBSCDPMGU-GOPSZHOCSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2S.C13H12ClF2N3S.C12H10N3O3P/c15-7-1-2-8(16)12(13(7)17)6-3-10-9(4-11(20)21)18-14(22)19(10)5-6;14-7-1-2-8(15)11(12(7)16)6-3-10-9(4-17)18-13(20)19(10)5-6;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-2,6H,3-5H2,(H,18,22)(H,20,21);1-2,6H,3-5,17H2,(H,18,20);1-10H/t2*6-;/m11./s1.
What are the key properties of (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?
(6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid has a molecular weight of 935.75 g/mol, XLogP of 11.28, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(aminomethyl)-6-(3-chloro-2,6-difluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;[azido(phenoxy)phosphoryl]oxybenzene;2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid is sourced from PubChem (CID 169425091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).