N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C21H19N3O4S2 — CID 43995583

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4S2/c25-19(22-13-6-7-17-18(9-13)28-12-27-17)11-30-20-15-4-1-5-16(15)24(21(26)23-20)10-14-3-2-8-29-14/h2-3,6-9H,1,4-5,10-12H2,(H,22,25)
InChIKeyVKCRVLOULCYFAV-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.30
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 43995583) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID43995583
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCC2)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4S2/c25-19(22-13-6-7-17-18(9-13)28-12-27-17)11-30-20-15-4-1-5-16(15)24(21(26)23-20)10-14-3-2-8-29-14/h2-3,6-9H,1,4-5,10-12H2,(H,22,25)
InChIKeyVKCRVLOULCYFAV-UHFFFAOYSA-N
XLogP3.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588271
N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41089926
N-(3,5-dimethylphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677703
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995558
N-(3-nitrophenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995631
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41428571
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677676
4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596599
4-[(3-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596733
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596584
N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995553
N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
CID 17397772

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 43995583) is N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCC2)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is VKCRVLOULCYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-19(22-13-6-7-17-18(9-13)28-12-27-17)11-30-20-15-4-1-5-16(15)24(21(26)23-20)10-14-3-2-8-29-14/h2-3,6-9H,1,4-5,10-12H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 43995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).