2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde

C28H23N5OS — CID 155518623

IUPAC2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde
SMILESO=CC1CN(c2nc(-c3c[nH]c4ccccc34)nc3sc4c(c23)CCCC4)N=C1c1ccccc1
InChIInChI=1S/C28H23N5OS/c34-16-18-15-33(32-25(18)17-8-2-1-3-9-17)27-24-20-11-5-7-13-23(20)35-28(24)31-26(30-27)21-14-29-22-12-6-4-10-19(21)22/h1-4,6,8-10,12,14,16,18,29H,5,7,11,13,15H2
InChIKeyPJDCAZKXRBDVBO-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.76
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde

2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde (PubChem CID 155518623) has the molecular formula C28H23N5OS and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde
PubChem CID155518623
Molecular FormulaC28H23N5OS
Molecular Weight477.59 g/mol
Exact Mass477.16
IUPAC Name2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde
SMILESO=CC1CN(c2nc(-c3c[nH]c4ccccc34)nc3sc4c(c23)CCCC4)N=C1c1ccccc1
InChIInChI=1S/C28H23N5OS/c34-16-18-15-33(32-25(18)17-8-2-1-3-9-17)27-24-20-11-5-7-13-23(20)35-28(24)31-26(30-27)21-14-29-22-12-6-4-10-19(21)22/h1-4,6,8-10,12,14,16,18,29H,5,7,11,13,15H2
InChIKeyPJDCAZKXRBDVBO-UHFFFAOYSA-N
XLogP5.76
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde?
The IUPAC name of 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde (CID 155518623) is 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde is O=CC1CN(c2nc(-c3c[nH]c4ccccc34)nc3sc4c(c23)CCCC4)N=C1c1ccccc1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde?
The InChIKey is PJDCAZKXRBDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5OS/c34-16-18-15-33(32-25(18)17-8-2-1-3-9-17)27-24-20-11-5-7-13-23(20)35-28(24)31-26(30-27)21-14-29-22-12-6-4-10-19(21)22/h1-4,6,8-10,12,14,16,18,29H,5,7,11,13,15H2.
What are the key properties of 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde?
2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde has a molecular weight of 477.59 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde is sourced from PubChem (CID 155518623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).