CID 170644357

C21H19B6ClN2OS — CID 170644357

IUPAC—
SMILESCC.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)CC1([B])[B]
InChIInChI=1S/C19H13B6ClN2OS.C2H6/c1-8-13-15(11(5-12(26)28-13)27-7-9-3-2-4-29-9)30-14(8)10-6-18(22,23)16(20)17(21)19(10,24)25;1-2/h2-5,10H,6-7H2,1H3,(H,27,28);1-2H3
InChIKeyNEJZQJOJHMFTTN-UHFFFAOYSA-N
MW447.79 g/mol
LogP4.43
Rot. Bonds4

About CID 170644357

CID 170644357 (PubChem CID 170644357) has the molecular formula C21H19B6ClN2OS and a molecular weight of 447.79 g/mol.

Molecular Properties

Compound NameCID 170644357
PubChem CID170644357
Molecular FormulaC21H19B6ClN2OS
Molecular Weight447.79 g/mol
Exact Mass448.15
IUPAC Name—
SMILESCC.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)CC1([B])[B]
InChIInChI=1S/C19H13B6ClN2OS.C2H6/c1-8-13-15(11(5-12(26)28-13)27-7-9-3-2-4-29-9)30-14(8)10-6-18(22,23)16(20)17(21)19(10,24)25;1-2/h2-5,10H,6-7H2,1H3,(H,27,28);1-2H3
InChIKeyNEJZQJOJHMFTTN-UHFFFAOYSA-N
XLogP4.43
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 170644900
CID 170644900
1-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]ethanol
CID 155059859
2-[(1S)-1-amino-2-methylpropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390808
2-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propan-1-ol
CID 162391078
2-[(1S,2R,5S,6S)-6-amino-2,5-dimethylcyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644875
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644917
2-[(2R)-2-aminobut-3-ynyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162391107
2-[(2S)-2-amino-4-fluorobutyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 162390990
2-[(2R)-2-amino-3-isocyanopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine
CID 164755990
2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644716
tert-butyl-[[(2S,3R)-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]butan-2-yl]amino]-oxidosulfanium
CID 175723577
cyclohexanamine;3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;ethane
CID 170644231

Frequently Asked Questions

What is the IUPAC name of CID 170644357?
The IUPAC name of CID 170644357 (CID 170644357) is not available.
What is the SMILES notation for CID 170644357?
The canonical SMILES for CID 170644357 is CC.[B]C1=C([B])C([B])([B])C(c2sc3c(NCc4ccco4)cc(Cl)nc3c2C)CC1([B])[B].
What is the InChIKey of CID 170644357?
The InChIKey is NEJZQJOJHMFTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13B6ClN2OS.C2H6/c1-8-13-15(11(5-12(26)28-13)27-7-9-3-2-4-29-9)30-14(8)10-6-18(22,23)16(20)17(21)19(10,24)25;1-2/h2-5,10H,6-7H2,1H3,(H,27,28);1-2H3.
What are the key properties of CID 170644357?
CID 170644357 has a molecular weight of 447.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170644357 is sourced from PubChem (CID 170644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).