2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

C21H21ClF3N3O3S — CID 175972070

IUPAC2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)[C@@H](N)C1([2H])[2H]
InChIInChI=1S/C19H20ClN3OS.C2HF3O2/c1-11-17-19(25-18(11)13-6-2-3-7-14(13)21)15(9-16(20)23-17)22-10-12-5-4-8-24-12;3-2(4,5)1(6)7/h2-5,8-9,13-14H,6-7,10,21H2,1H3,(H,22,23);(H,6,7)/t13-,14-;/m0./s1/i2D,3D,6D2,7D2;
InChIKeyNELHGNFRQWSWEL-IGPLKCSTSA-N
MW493.97 g/mol
LogP5.86
Rot. Bonds4

About 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid

2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 175972070) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID175972070
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight493.97 g/mol
Exact Mass493.13
IUPAC Name2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)[C@@H](N)C1([2H])[2H]
InChIInChI=1S/C19H20ClN3OS.C2HF3O2/c1-11-17-19(25-18(11)13-6-2-3-7-14(13)21)15(9-16(20)23-17)22-10-12-5-4-8-24-12;3-2(4,5)1(6)7/h2-5,8-9,13-14H,6-7,10,21H2,1H3,(H,22,23);(H,6,7)/t13-,14-;/m0./s1/i2D,3D,6D2,7D2;
InChIKeyNELHGNFRQWSWEL-IGPLKCSTSA-N
XLogP5.86
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid (CID 175972070) is 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)[C@@H](N)C1([2H])[2H].
What is the InChIKey of 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NELHGNFRQWSWEL-IGPLKCSTSA-N. The full InChI is InChI=1S/C19H20ClN3OS.C2HF3O2/c1-11-17-19(25-18(11)13-6-2-3-7-14(13)21)15(9-16(20)23-17)22-10-12-5-4-8-24-12;3-2(4,5)1(6)7/h2-5,8-9,13-14H,6-7,10,21H2,1H3,(H,22,23);(H,6,7)/t13-,14-;/m0./s1/i2D,3D,6D2,7D2;.
What are the key properties of 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid?
2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 493.97 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175972070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).