1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone

C18H20ClN3O3S2 — CID 155066352

IUPAC1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone
SMILESCC(=O)S(=O)CC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1C
InChIInChI=1S/C18H20ClN3O3S2/c1-10-15(6-12(20)9-27(24)11(2)23)26-18-14(7-16(19)22-17(10)18)21-8-13-4-3-5-25-13/h3-5,7,12H,6,8-9,20H2,1-2H3,(H,21,22)
InChIKeyBLSLLBRTMOLZPW-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone

1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone (PubChem CID 155066352) has the molecular formula C18H20ClN3O3S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone.

Molecular Properties

Compound Name1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone
PubChem CID155066352
Molecular FormulaC18H20ClN3O3S2
Molecular Weight425.96 g/mol
Exact Mass425.06
IUPAC Name1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone
SMILESCC(=O)S(=O)CC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1C
InChIInChI=1S/C18H20ClN3O3S2/c1-10-15(6-12(20)9-27(24)11(2)23)26-18-14(7-16(19)22-17(10)18)21-8-13-4-3-5-25-13/h3-5,7,12H,6,8-9,20H2,1-2H3,(H,21,22)
InChIKeyBLSLLBRTMOLZPW-UHFFFAOYSA-N
XLogP3.63
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone?
The IUPAC name of 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone (CID 155066352) is 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone.
What is the SMILES notation for 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone?
The canonical SMILES for 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone is CC(=O)S(=O)CC(N)Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1C.
What is the InChIKey of 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone?
The InChIKey is BLSLLBRTMOLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S2/c1-10-15(6-12(20)9-27(24)11(2)23)26-18-14(7-16(19)22-17(10)18)21-8-13-4-3-5-25-13/h3-5,7,12H,6,8-9,20H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone?
1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone has a molecular weight of 425.96 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[5-chloro-7-(furan-2-ylmethylamino)-3-methylthieno[3,2-b]pyridin-2-yl]propyl]sulfinylethanone is sourced from PubChem (CID 155066352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).