N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H30N4O3S2 — CID 6620454

IUPACN-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NC1CCCC1
InChIInChI=1S/C24H30N4O3S2/c29-20(25-17-6-1-2-7-17)16-32-24-26-21-18-8-3-4-9-19(18)33-22(21)23(30)28(24)11-5-10-27-12-14-31-15-13-27/h3-4,8-9,17H,1-2,5-7,10-16H2,(H,25,29)
InChIKeyUXUFUSSHBOOBER-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.48
Rot. Bonds8

About N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6620454) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID6620454
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC NameN-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NC1CCCC1
InChIInChI=1S/C24H30N4O3S2/c29-20(25-17-6-1-2-7-17)16-32-24-26-21-18-8-3-4-9-19(18)33-22(21)23(30)28(24)11-5-10-27-12-14-31-15-13-27/h3-4,8-9,17H,1-2,5-7,10-16H2,(H,25,29)
InChIKeyUXUFUSSHBOOBER-UHFFFAOYSA-N
XLogP3.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
CID 5049161
N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134800
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
2-[(2-Fluorobenzyl)sulfanyl]-3-(3-methoxypropyl)[1]benzothieno[3,2-D]pyrimidin-4(3H)-one
CID 3505511
2-{[3-(3-Isopropoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 3516387
N-(4-Ethylphenyl)-2-{[3-(3-isopropoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 3516706
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879
N-benzyl-2-{[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 6620479
Ethyl 2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 16033696
2-{[2-(4-Morpholinyl)-2-oxoethyl]thio}-5-phenylthieno[2,3-d]pyrimidin-4-ol
CID 2222282

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6620454) is N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is UXUFUSSHBOOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c29-20(25-17-6-1-2-7-17)16-32-24-26-21-18-8-3-4-9-19(18)33-22(21)23(30)28(24)11-5-10-27-12-14-31-15-13-27/h3-4,8-9,17H,1-2,5-7,10-16H2,(H,25,29).
What are the key properties of N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 486.66 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6620454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).