(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide

C21H17Cl3N4O2S — CID 155059995

IUPAC(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4O2S/c22-11-3-5-12(6-4-11)27-21(29)14(25)8-16-18(24)19-20(31-16)15(9-17(23)28-19)26-10-13-2-1-7-30-13/h1-7,9,14H,8,10,25H2,(H,26,28)(H,27,29)/t14-/m1/s1
InChIKeyDOUYNTWLRXOXOJ-CQSZACIVSA-N
MW495.82 g/mol
LogP5.97
Rot. Bonds7

About (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide

(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide (PubChem CID 155059995) has the molecular formula C21H17Cl3N4O2S and a molecular weight of 495.82 g/mol. Its IUPAC name is (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide
PubChem CID155059995
Molecular FormulaC21H17Cl3N4O2S
Molecular Weight495.82 g/mol
Exact Mass494.01
IUPAC Name(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl3N4O2S/c22-11-3-5-12(6-4-11)27-21(29)14(25)8-16-18(24)19-20(31-16)15(9-17(23)28-19)26-10-13-2-1-7-30-13/h1-7,9,14H,8,10,25H2,(H,26,28)(H,27,29)/t14-/m1/s1
InChIKeyDOUYNTWLRXOXOJ-CQSZACIVSA-N
XLogP5.97
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide?
The IUPAC name of (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide (CID 155059995) is (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide?
The canonical SMILES for (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide is N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide?
The InChIKey is DOUYNTWLRXOXOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2S/c22-11-3-5-12(6-4-11)27-21(29)14(25)8-16-18(24)19-20(31-16)15(9-17(23)28-19)26-10-13-2-1-7-30-13/h1-7,9,14H,8,10,25H2,(H,26,28)(H,27,29)/t14-/m1/s1.
What are the key properties of (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide?
(2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide has a molecular weight of 495.82 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(4-chlorophenyl)-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 155059995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).