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

C24H26N4OS — CID 135895192

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C24H26N4OS/c29-24-23-22(19-10-4-5-11-20(19)30-23)25-21(26-24)12-6-7-13-27-14-16-28(17-15-27)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,25,26,29)
InChIKeyFRXYUSBARUFRNO-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.28
Rot. Bonds6

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

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135895192) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135895192
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C24H26N4OS/c29-24-23-22(19-10-4-5-11-20(19)30-23)25-21(26-24)12-6-7-13-27-14-16-28(17-15-27)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,25,26,29)
InChIKeyFRXYUSBARUFRNO-UHFFFAOYSA-N
XLogP4.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 15a
CID 135927928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135895192) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FRXYUSBARUFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-24-23-22(19-10-4-5-11-20(19)30-23)25-21(26-24)12-6-7-13-27-14-16-28(17-15-27)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2,(H,25,26,29).
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 418.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135895192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).