3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C23H17ClN4O2S2 — CID 55930796

IUPAC3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C23H17ClN4O2S2/c24-13-3-4-17-14(8-13)15-9-27(6-5-18(15)26-17)20(29)10-28-12-25-22-21(23(28)30)16(11-32-22)19-2-1-7-31-19/h1-4,7-8,11-12,26H,5-6,9-10H2
InChIKeyHYRZROBUUNKDKQ-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.91
Rot. Bonds3

About 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55930796) has the molecular formula C23H17ClN4O2S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID55930796
Molecular FormulaC23H17ClN4O2S2
Molecular Weight481.00 g/mol
Exact Mass480.05
IUPAC Name3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C23H17ClN4O2S2/c24-13-3-4-17-14(8-13)15-9-27(6-5-18(15)26-17)20(29)10-28-12-25-22-21(23(28)30)16(11-32-22)19-2-1-7-31-19/h1-4,7-8,11-12,26H,5-6,9-10H2
InChIKeyHYRZROBUUNKDKQ-UHFFFAOYSA-N
XLogP4.91
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 55930796) is 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HYRZROBUUNKDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2S2/c24-13-3-4-17-14(8-13)15-9-27(6-5-18(15)26-17)20(29)10-28-12-25-22-21(23(28)30)16(11-32-22)19-2-1-7-31-19/h1-4,7-8,11-12,26H,5-6,9-10H2.
What are the key properties of 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.00 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55930796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).