2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

C34H31N5O3S5 — CID 134193911

IUPAC2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1nc2ccc(-c3ccc(CCCCS(=O)c4sc5nc(-c6ncco6)cc(-c6ccccc6)c5c4N)s3)nc2s1
InChIInChI=1S/C34H31N5O3S5/c1-2-3-18-47(41)34-39-25-14-13-24(37-31(25)45-34)27-15-12-22(43-27)11-7-8-19-46(40)33-29(35)28-23(21-9-5-4-6-10-21)20-26(38-32(28)44-33)30-36-16-17-42-30/h4-6,9-10,12-17,20H,2-3,7-8,11,18-19,35H2,1H3
InChIKeyQEZYYDSSEMYDNC-UHFFFAOYSA-N
MW717.99 g/mol
LogP8.97
Rot. Bonds13

About 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 134193911) has the molecular formula C34H31N5O3S5 and a molecular weight of 717.99 g/mol. Its IUPAC name is 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID134193911
Molecular FormulaC34H31N5O3S5
Molecular Weight717.99 g/mol
Exact Mass717.10
IUPAC Name2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1nc2ccc(-c3ccc(CCCCS(=O)c4sc5nc(-c6ncco6)cc(-c6ccccc6)c5c4N)s3)nc2s1
InChIInChI=1S/C34H31N5O3S5/c1-2-3-18-47(41)34-39-25-14-13-24(37-31(25)45-34)27-15-12-22(43-27)11-7-8-19-46(40)33-29(35)28-23(21-9-5-4-6-10-21)20-26(38-32(28)44-33)30-36-16-17-42-30/h4-6,9-10,12-17,20H,2-3,7-8,11,18-19,35H2,1H3
InChIKeyQEZYYDSSEMYDNC-UHFFFAOYSA-N
XLogP8.97
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.99
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (CID 134193911) is 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1nc2ccc(-c3ccc(CCCCS(=O)c4sc5nc(-c6ncco6)cc(-c6ccccc6)c5c4N)s3)nc2s1.
What is the InChIKey of 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is QEZYYDSSEMYDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3S5/c1-2-3-18-47(41)34-39-25-14-13-24(37-31(25)45-34)27-15-12-22(43-27)11-7-8-19-46(40)33-29(35)28-23(21-9-5-4-6-10-21)20-26(38-32(28)44-33)30-36-16-17-42-30/h4-6,9-10,12-17,20H,2-3,7-8,11,18-19,35H2,1H3.
What are the key properties of 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 717.99 g/mol, XLogP of 8.97, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-butylsulfinyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)thiophen-2-yl]butylsulfinyl]-6-(1,3-oxazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 134193911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).