3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C26H32N4O3S — CID 44586328

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H32N4O3S/c1-18(28-14-16-29(17-15-28)20-9-5-6-10-21(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-7-11-22(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3
InChIKeyTVEHCRLWSLJRHO-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.71
Rot. Bonds6

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586328) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586328
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C26H32N4O3S/c1-18(28-14-16-29(17-15-28)20-9-5-6-10-21(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-7-11-22(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3
InChIKeyTVEHCRLWSLJRHO-UHFFFAOYSA-N
XLogP3.71
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

A-119637
CID 9890547
A-123189
CID 9891167
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847196
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847845
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9891166
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586445
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586524
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44586084
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,4a,5,9b-tetrahydropyrimido[5,4-b]indole-2,4-dione
CID 44586446
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586447
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-4a,9b-dihydro-1H-pyrimido[5,4-b]indole-2,4-dione
CID 44586448
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586486

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586328) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is TVEHCRLWSLJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18(28-14-16-29(17-15-28)20-9-5-6-10-21(20)33-3)12-13-30-25(31)24-23(27(2)26(30)32)19-8-4-7-11-22(19)34-24/h4-11,18,23-24H,12-17H2,1-3H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 480.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).