(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide

C22H20N4O2S2 — CID 71165698

IUPAC(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)C1=C(C)SC2C=C(Oc3ccnc4cc(-c5nccn5C)sc34)C=C[C@@H]12
InChIInChI=1S/C22H20N4O2S2/c1-12-19(22(27)23-2)14-5-4-13(10-17(14)29-12)28-16-6-7-24-15-11-18(30-20(15)16)21-25-8-9-26(21)3/h4-11,14,17H,1-3H3,(H,23,27)/t14-,17?/m1/s1
InChIKeySSTHTLIZEICXEF-XPCCGILXSA-N
MW436.56 g/mol
LogP4.28
Rot. Bonds4

About (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide

(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 71165698) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide
PubChem CID71165698
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)C1=C(C)SC2C=C(Oc3ccnc4cc(-c5nccn5C)sc34)C=C[C@@H]12
InChIInChI=1S/C22H20N4O2S2/c1-12-19(22(27)23-2)14-5-4-13(10-17(14)29-12)28-16-6-7-24-15-11-18(30-20(15)16)21-25-8-9-26(21)3/h4-11,14,17H,1-3H3,(H,23,27)/t14-,17?/m1/s1
InChIKeySSTHTLIZEICXEF-XPCCGILXSA-N
XLogP4.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide (CID 71165698) is (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide is CNC(=O)C1=C(C)SC2C=C(Oc3ccnc4cc(-c5nccn5C)sc34)C=C[C@@H]12.
What is the InChIKey of (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is SSTHTLIZEICXEF-XPCCGILXSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-12-19(22(27)23-2)14-5-4-13(10-17(14)29-12)28-16-6-7-24-15-11-18(30-20(15)16)21-25-8-9-26(21)3/h4-11,14,17H,1-3H3,(H,23,27)/t14-,17?/m1/s1.
What are the key properties of (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide?
(3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N,2-dimethyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-3a,7a-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71165698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).