2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C23H25N3O3S2 — CID 160927814

IUPAC2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESNCCCS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIInChI=1S/C23H25N3O3S2/c24-13-2-14-31(28,29)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-30-23-25-21-4-1-3-20(21)22(27)26-23/h5-12H,1-4,13-15,24H2,(H,25,26,27)
InChIKeySSWHTGYBIIOFTC-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.34
Rot. Bonds8

About 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 160927814) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID160927814
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESNCCCS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIInChI=1S/C23H25N3O3S2/c24-13-2-14-31(28,29)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-30-23-25-21-4-1-3-20(21)22(27)26-23/h5-12H,1-4,13-15,24H2,(H,25,26,27)
InChIKeySSWHTGYBIIOFTC-UHFFFAOYSA-N
XLogP3.34
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-[(3-ethyl-5-methylsulfonylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593197
2-[(5-amino-3-propan-2-ylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593187
2-(2-hydroxypropylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062375
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 160927814) is 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is NCCCS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is SSWHTGYBIIOFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c24-13-2-14-31(28,29)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-30-23-25-21-4-1-3-20(21)22(27)26-23/h5-12H,1-4,13-15,24H2,(H,25,26,27).
What are the key properties of 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 455.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 160927814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).