[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

C29H29N5O2S — CID 143037198

IUPAC[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccccc1-c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2C(C)C3)c1
InChIInChI=1S/C29H29N5O2S/c1-18-14-20-17-31-29(32-21-7-5-6-19(15-21)22-8-3-4-9-24(22)36-2)33-26(20)23-16-25(37-27(18)23)28(35)34-12-10-30-11-13-34/h3-9,15-18,30H,10-14H2,1-2H3,(H,31,32,33)
InChIKeyCXUIDNZRHABDFS-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.33
Rot. Bonds5

About [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 143037198) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID143037198
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCOc1ccccc1-c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2C(C)C3)c1
InChIInChI=1S/C29H29N5O2S/c1-18-14-20-17-31-29(32-21-7-5-6-19(15-21)22-8-3-4-9-24(22)36-2)33-26(20)23-16-25(37-27(18)23)28(35)34-12-10-30-11-13-34/h3-9,15-18,30H,10-14H2,1-2H3,(H,31,32,33)
InChIKeyCXUIDNZRHABDFS-UHFFFAOYSA-N
XLogP5.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

[3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]sulfanium
CID 143037321
2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851215
[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone
CID 59262707
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756
1-[3-[[2-(piperazine-1-carbonyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 158190859
[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane
CID 160577645
[8-(3-aminosulfanylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 89125840
N-[3-(2-methoxyphenyl)phenyl]piperidine-4-carboxamide
CID 119281226
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
CID 177118033
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 143037198) is [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is COc1ccccc1-c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2C(C)C3)c1.
What is the InChIKey of [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is CXUIDNZRHABDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18-14-20-17-31-29(32-21-7-5-6-19(15-21)22-8-3-4-9-24(22)36-2)33-26(20)23-16-25(37-27(18)23)28(35)34-12-10-30-11-13-34/h3-9,15-18,30H,10-14H2,1-2H3,(H,31,32,33).
What are the key properties of [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 511.65 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 143037198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).