(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C15H21ClF2N4O2S — CID 169137715

IUPAC(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN(N)/C=C(\N)[C@@H]1CC2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C15H21ClF2N4O2S/c1-22(20)6-9(19)10-5-14(2-3-21-10)12-8(4-11(16)25-12)15(23,7-24-14)13(17)18/h4,6,10,13,21,23H,2-3,5,7,19-20H2,1H3/b9-6-/t10-,14?,15?/m0/s1
InChIKeyFYVBKJCROCJKSA-UCVQHGKHSA-N
MW394.88 g/mol
LogP1.44
Rot. Bonds3

About (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169137715) has the molecular formula C15H21ClF2N4O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169137715
Molecular FormulaC15H21ClF2N4O2S
Molecular Weight394.88 g/mol
Exact Mass394.10
IUPAC Name(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN(N)/C=C(\N)[C@@H]1CC2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C15H21ClF2N4O2S/c1-22(20)6-9(19)10-5-14(2-3-21-10)12-8(4-11(16)25-12)15(23,7-24-14)13(17)18/h4,6,10,13,21,23H,2-3,5,7,19-20H2,1H3/b9-6-/t10-,14?,15?/m0/s1
InChIKeyFYVBKJCROCJKSA-UCVQHGKHSA-N
XLogP1.44
TPSA96.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726168
(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 167489679
(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 167489684
1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169137559
(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 169137664
(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 169137754
(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169138737
(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 169138844
(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine
CID 169138858
(2'S,7R)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139275
(2'S)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139510
(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139550

Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169137715) is (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CN(N)/C=C(\N)[C@@H]1CC2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is FYVBKJCROCJKSA-UCVQHGKHSA-N. The full InChI is InChI=1S/C15H21ClF2N4O2S/c1-22(20)6-9(19)10-5-14(2-3-21-10)12-8(4-11(16)25-12)15(23,7-24-14)13(17)18/h4,6,10,13,21,23H,2-3,5,7,19-20H2,1H3/b9-6-/t10-,14?,15?/m0/s1.
What are the key properties of (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 394.88 g/mol, XLogP of 1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169137715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).