N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide

C39H29N7O5S2 — CID 135170682

IUPACN-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide
SMILESCCc1c(O)cc(-n2c(-c3ccc(NC(C)=O)cc3)nc3ccsc3c2=O)cc1-c1cncc(-c2nc3ccsc3c(=O)n2-c2ccc(OC)nc2)c1
InChIInChI=1S/C39H29N7O5S2/c1-4-28-29(23-15-24(19-40-18-23)37-44-31-12-14-52-34(31)38(49)45(37)26-9-10-33(51-3)41-20-26)16-27(17-32(28)48)46-36(43-30-11-13-53-35(30)39(46)50)22-5-7-25(8-6-22)42-21(2)47/h5-20,48H,4H2,1-3H3,(H,42,47)
InChIKeyZUODJTJTSDRNRI-UHFFFAOYSA-N
MW739.84 g/mol
LogP7.23
Rot. Bonds8

About N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide

N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide (PubChem CID 135170682) has the molecular formula C39H29N7O5S2 and a molecular weight of 739.84 g/mol. Its IUPAC name is N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide
PubChem CID135170682
Molecular FormulaC39H29N7O5S2
Molecular Weight739.84 g/mol
Exact Mass739.17
IUPAC NameN-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide
SMILESCCc1c(O)cc(-n2c(-c3ccc(NC(C)=O)cc3)nc3ccsc3c2=O)cc1-c1cncc(-c2nc3ccsc3c(=O)n2-c2ccc(OC)nc2)c1
InChIInChI=1S/C39H29N7O5S2/c1-4-28-29(23-15-24(19-40-18-23)37-44-31-12-14-52-34(31)38(49)45(37)26-9-10-33(51-3)41-20-26)16-27(17-32(28)48)46-36(43-30-11-13-53-35(30)39(46)50)22-5-7-25(8-6-22)42-21(2)47/h5-20,48H,4H2,1-3H3,(H,42,47)
InChIKeyZUODJTJTSDRNRI-UHFFFAOYSA-N
XLogP7.23
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide (CID 135170682) is N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide is CCc1c(O)cc(-n2c(-c3ccc(NC(C)=O)cc3)nc3ccsc3c2=O)cc1-c1cncc(-c2nc3ccsc3c(=O)n2-c2ccc(OC)nc2)c1.
What is the InChIKey of N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide?
The InChIKey is ZUODJTJTSDRNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N7O5S2/c1-4-28-29(23-15-24(19-40-18-23)37-44-31-12-14-52-34(31)38(49)45(37)26-9-10-33(51-3)41-20-26)16-27(17-32(28)48)46-36(43-30-11-13-53-35(30)39(46)50)22-5-7-25(8-6-22)42-21(2)47/h5-20,48H,4H2,1-3H3,(H,42,47).
What are the key properties of N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide?
N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide has a molecular weight of 739.84 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-ethyl-3-hydroxy-5-[5-[3-(6-methoxy-3-pyridinyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]phenyl]acetamide is sourced from PubChem (CID 135170682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).