2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C20H24FN3O2S2 — CID 7546444

IUPAC2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1
InChIInChI=1S/C20H24FN3O2S2/c1-12(2)24-9-7-15-16(11-24)28-20(18(15)19(22)26)23-17(25)8-10-27-14-5-3-13(21)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeySSLSSAVLLVYWRJ-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.87
Rot. Bonds7

About 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 7546444) has the molecular formula C20H24FN3O2S2 and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID7546444
Molecular FormulaC20H24FN3O2S2
Molecular Weight421.56 g/mol
Exact Mass421.13
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1
InChIInChI=1S/C20H24FN3O2S2/c1-12(2)24-9-7-15-16(11-24)28-20(18(15)19(22)26)23-17(25)8-10-27-14-5-3-13(21)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeySSLSSAVLLVYWRJ-UHFFFAOYSA-N
XLogP3.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 7546444) is 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is SSLSSAVLLVYWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S2/c1-12(2)24-9-7-15-16(11-24)28-20(18(15)19(22)26)23-17(25)8-10-27-14-5-3-13(21)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,22,26)(H,23,25).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 7546444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).