3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C25H28N4OS — CID 155512409

IUPAC3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C25H28N4OS/c1-27-22(26-23-20-11-5-6-12-21(20)31-24(23)25(27)30)13-7-8-14-28-15-17-29(18-16-28)19-9-3-2-4-10-19/h2-6,9-12H,7-8,13-18H2,1H3
InChIKeyNJEHVLUSFSVOFK-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.29
Rot. Bonds6

About 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155512409) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155512409
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C25H28N4OS/c1-27-22(26-23-20-11-5-6-12-21(20)31-24(23)25(27)30)13-7-8-14-28-15-17-29(18-16-28)19-9-3-2-4-10-19/h2-6,9-12H,7-8,13-18H2,1H3
InChIKeyNJEHVLUSFSVOFK-UHFFFAOYSA-N
XLogP4.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 11b
CID 135927939
Benzothienopyrimidinone deriv., 12a
CID 135927940
Benzothienopyrimidinone deriv., 14c
CID 135927947
Benzothienopyrimidinone deriv., 13b
CID 135927958
Benzothienopyrimidinone deriv., 17b
CID 135927977
Benzothienopyrimidinone deriv., 13c
CID 135928468

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155512409) is 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NJEHVLUSFSVOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-27-22(26-23-20-11-5-6-12-21(20)31-24(23)25(27)30)13-7-8-14-28-15-17-29(18-16-28)19-9-3-2-4-10-19/h2-6,9-12H,7-8,13-18H2,1H3.
What are the key properties of 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 432.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155512409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).