pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide

C108H87N21O6S15 — CID 155819365

IUPACpentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide
SMILESCN(C)C=O.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2
InChIInChI=1S/5C21H16N4OS3.C3H7NO/c5*22-10-13-11-4-1-2-5-15(11)28-21(13)25-19(26)18-17(23)12-7-8-14(24-20(12)29-18)16-6-3-9-27-16;1-4(2)3-5/h5*3,6-9H,1-2,4-5,23H2,(H,25,26);3H,1-2H3
InChIKeyBLCNKEJYBCNJQX-UHFFFAOYSA-N
MW2256.03 g/mol
LogP28.06
Rot. Bonds16

About pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide

pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide (PubChem CID 155819365) has the molecular formula C108H87N21O6S15 and a molecular weight of 2256.03 g/mol. Its IUPAC name is pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide.

Molecular Properties

Compound Namepentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide
PubChem CID155819365
Molecular FormulaC108H87N21O6S15
Molecular Weight2256.03 g/mol
Exact Mass2253.30
IUPAC Namepentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide
SMILESCN(C)C=O.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2
InChIInChI=1S/5C21H16N4OS3.C3H7NO/c5*22-10-13-11-4-1-2-5-15(11)28-21(13)25-19(26)18-17(23)12-7-8-14(24-20(12)29-18)16-6-3-9-27-16;1-4(2)3-5/h5*3,6-9H,1-2,4-5,23H2,(H,25,26);3H,1-2H3
InChIKeyBLCNKEJYBCNJQX-UHFFFAOYSA-N
XLogP28.06
TPSA479.31 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002256.03
LogP ≤ 528.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide?
The IUPAC name of pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide (CID 155819365) is pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide.
What is the SMILES notation for pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide?
The canonical SMILES for pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide is CN(C)C=O.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.N#Cc1c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)sc2c1CCCC2.
What is the InChIKey of pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide?
The InChIKey is BLCNKEJYBCNJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H16N4OS3.C3H7NO/c5*22-10-13-11-4-1-2-5-15(11)28-21(13)25-19(26)18-17(23)12-7-8-14(24-20(12)29-18)16-6-3-9-27-16;1-4(2)3-5/h5*3,6-9H,1-2,4-5,23H2,(H,25,26);3H,1-2H3.
What are the key properties of pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide?
pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide has a molecular weight of 2256.03 g/mol, XLogP of 28.06, 16 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide);N,N-dimethylformamide is sourced from PubChem (CID 155819365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).