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

C25H30N4O3S — CID 44586654

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C25H30N4O3S/c1-17(27-13-15-28(16-14-27)19-8-4-5-9-20(19)32-2)11-12-29-24(30)23-22(26-25(29)31)18-7-3-6-10-21(18)33-23/h3-10,17,22-23H,11-16H2,1-2H3,(H,26,31)
InChIKeyNZIVADKFVXKLKM-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.36
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586654) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586654
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C25H30N4O3S/c1-17(27-13-15-28(16-14-27)19-8-4-5-9-20(19)32-2)11-12-29-24(30)23-22(26-25(29)31)18-7-3-6-10-21(18)33-23/h3-10,17,22-23H,11-16H2,1-2H3,(H,26,31)
InChIKeyNZIVADKFVXKLKM-UHFFFAOYSA-N
XLogP3.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586654) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(C)CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NZIVADKFVXKLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(27-13-15-28(16-14-27)19-8-4-5-9-20(19)32-2)11-12-29-24(30)23-22(26-25(29)31)18-7-3-6-10-21(18)33-23/h3-10,17,22-23H,11-16H2,1-2H3,(H,26,31).
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 466.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 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]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).