2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

C42H38N4O2S6 — CID 134576829

IUPAC2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cc(CCCCSc4sc5nc(-c6cccs6)cc(-c6ccccc6)c5c4N)cs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C42H38N4O2S6/c1-48-18-11-21-54(47)42-38(44)36-30(28-15-6-3-7-16-28)24-32(46-40(36)53-42)34-22-26(25-51-34)12-8-9-19-50-41-37(43)35-29(27-13-4-2-5-14-27)23-31(45-39(35)52-41)33-17-10-20-49-33/h2-7,10,13-17,20,22-25H,8-9,11-12,18-19,21,43-44H2,1H3
InChIKeyIPQHPSPQGKMBEV-UHFFFAOYSA-N
MW823.19 g/mol
LogP12.12
Rot. Bonds15

About 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 134576829) has the molecular formula C42H38N4O2S6 and a molecular weight of 823.19 g/mol. Its IUPAC name is 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID134576829
Molecular FormulaC42H38N4O2S6
Molecular Weight823.19 g/mol
Exact Mass822.13
IUPAC Name2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cc(CCCCSc4sc5nc(-c6cccs6)cc(-c6ccccc6)c5c4N)cs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C42H38N4O2S6/c1-48-18-11-21-54(47)42-38(44)36-30(28-15-6-3-7-16-28)24-32(46-40(36)53-42)34-22-26(25-51-34)12-8-9-19-50-41-37(43)35-29(27-13-4-2-5-14-27)23-31(45-39(35)52-41)33-17-10-20-49-33/h2-7,10,13-17,20,22-25H,8-9,11-12,18-19,21,43-44H2,1H3
InChIKeyIPQHPSPQGKMBEV-UHFFFAOYSA-N
XLogP12.12
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 134576829) is 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is COCCCS(=O)c1sc2nc(-c3cc(CCCCSc4sc5nc(-c6cccs6)cc(-c6ccccc6)c5c4N)cs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is IPQHPSPQGKMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O2S6/c1-48-18-11-21-54(47)42-38(44)36-30(28-15-6-3-7-16-28)24-32(46-40(36)53-42)34-22-26(25-51-34)12-8-9-19-50-41-37(43)35-29(27-13-4-2-5-14-27)23-31(45-39(35)52-41)33-17-10-20-49-33/h2-7,10,13-17,20,22-25H,8-9,11-12,18-19,21,43-44H2,1H3.
What are the key properties of 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 823.19 g/mol, XLogP of 12.12, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 134576829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).