1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H18N4S — CID 141492965

IUPAC1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccsc1C1c2[nH]c3ccccc3c2CCN1c1ncccn1
InChIInChI=1S/C20H18N4S/c1-13-8-12-25-19(13)18-17-15(14-5-2-3-6-16(14)23-17)7-11-24(18)20-21-9-4-10-22-20/h2-6,8-10,12,18,23H,7,11H2,1H3
InChIKeySEZQNVMJSCQOPP-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.48
Rot. Bonds2

About 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492965) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492965
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccsc1C1c2[nH]c3ccccc3c2CCN1c1ncccn1
InChIInChI=1S/C20H18N4S/c1-13-8-12-25-19(13)18-17-15(14-5-2-3-6-16(14)23-17)7-11-24(18)20-21-9-4-10-22-20/h2-6,8-10,12,18,23H,7,11H2,1H3
InChIKeySEZQNVMJSCQOPP-UHFFFAOYSA-N
XLogP4.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492989
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
1-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492994
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
CID 45171284
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46855151
(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492965) is 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccsc1C1c2[nH]c3ccccc3c2CCN1c1ncccn1.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SEZQNVMJSCQOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13-8-12-25-19(13)18-17-15(14-5-2-3-6-16(14)23-17)7-11-24(18)20-21-9-4-10-22-20/h2-6,8-10,12,18,23H,7,11H2,1H3.
What are the key properties of 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 346.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).