3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone

C22H20N4OS2 — CID 26341898

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCc3cccs3)c12
InChIInChI=1S/C22H20N4OS2/c1-14-18-20(23-11-17-7-4-10-28-17)24-13-25-21(18)29-19(14)22(27)26-9-8-15-5-2-3-6-16(15)12-26/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24,25)
InChIKeyRRALSNLZTZYZMX-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.87
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 26341898) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID26341898
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCc3cccs3)c12
InChIInChI=1S/C22H20N4OS2/c1-14-18-20(23-11-17-7-4-10-28-17)24-13-25-21(18)29-19(14)22(27)26-9-8-15-5-2-3-6-16(15)12-26/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24,25)
InChIKeyRRALSNLZTZYZMX-UHFFFAOYSA-N
XLogP4.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26357864
N,N-diethyl-5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 56918848
[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45166699
[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 29085791
5-methyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26349314
[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 42430023
[4-[2-(dimethylamino)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 42327099
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 118755271
[4-[(2-methoxyphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(3-methylpiperidin-1-yl)methanone
CID 45236756
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4160294
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 26718351

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 26341898) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCc3cccs3)c12.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is RRALSNLZTZYZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-14-18-20(23-11-17-7-4-10-28-17)24-13-25-21(18)29-19(14)22(27)26-9-8-15-5-2-3-6-16(15)12-26/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 420.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 26341898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).