N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H23N3O3S2 — CID 2134800

IUPACN-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C23H23N3O3S2/c1-29-13-7-12-26-22(28)21-20(17-10-5-6-11-18(17)31-21)25-23(26)30-15-19(27)24-14-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3,(H,24,27)
InChIKeyGTIMFOOPEYPNNO-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.06
Rot. Bonds9

About N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2134800) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2134800
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C23H23N3O3S2/c1-29-13-7-12-26-22(28)21-20(17-10-5-6-11-18(17)31-21)25-23(26)30-15-19(27)24-14-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3,(H,24,27)
InChIKeyGTIMFOOPEYPNNO-UHFFFAOYSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
CID 5049161
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 14g
CID 135927922
Benzothienopyrimidinone deriv., 15d
CID 135927929
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582
Ethyl {[3-(3-morpholin-4-ylpropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetate
CID 3243922
{[3-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591
2-{[3-(2-hydroxyethyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245290

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2134800) is N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GTIMFOOPEYPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-29-13-7-12-26-22(28)21-20(17-10-5-6-11-18(17)31-21)25-23(26)30-15-19(27)24-14-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3,(H,24,27).
What are the key properties of N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2134800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).