(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C22H25N3OS — CID 32739124

IUPAC(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)N3CCCc4ccccc43)c(C)c12
InChIInChI=1S/C22H25N3OS/c1-13-17-14(2)23-21(22(3,4)5)24-19(17)27-18(13)20(26)25-12-8-10-15-9-6-7-11-16(15)25/h6-7,9,11H,8,10,12H2,1-5H3
InChIKeyZFFLLAYDVICWKK-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.20
Rot. Bonds1

About (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 32739124) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID32739124
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)N3CCCc4ccccc43)c(C)c12
InChIInChI=1S/C22H25N3OS/c1-13-17-14(2)23-21(22(3,4)5)24-19(17)27-18(13)20(26)25-12-8-10-15-9-6-7-11-16(15)25/h6-7,9,11H,8,10,12H2,1-5H3
InChIKeyZFFLLAYDVICWKK-UHFFFAOYSA-N
XLogP5.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 110387133
N-tert-butyl-2-[4-(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetamide
CID 24641890
4-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 9488398
2-[6-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 5072123
3,4-dihydro-2H-quinolin-1-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80619414
2-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 71888118
3,4-dihydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829947
3,4-dihydro-2H-quinolin-1-yl-(2,3-dimethylphenyl)methanone
CID 47097545
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
3,4-dihydro-2H-quinolin-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 43582708
3,4-dihydro-2H-quinolin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 110682720
(3-amino-7-methoxythieno[2,3-b]quinolin-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1374535

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 32739124) is (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1nc(C(C)(C)C)nc2sc(C(=O)N3CCCc4ccccc43)c(C)c12.
What is the InChIKey of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is ZFFLLAYDVICWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-13-17-14(2)23-21(22(3,4)5)24-19(17)27-18(13)20(26)25-12-8-10-15-9-6-7-11-16(15)25/h6-7,9,11H,8,10,12H2,1-5H3.
What are the key properties of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 379.53 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 32739124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).