7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one

C19H20ClN3O2S — CID 136600959

IUPAC7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CC=C2CN1C[C@H](CSc2ccc(Cl)cc2)[C@H](O)C1
InChIInChI=1S/C19H20ClN3O2S/c20-14-2-4-15(5-3-14)26-10-13-8-23(9-17(13)24)7-12-1-6-16-18(12)21-11-22-19(16)25/h1-5,11,13,17,24H,6-10H2,(H,21,22,25)/t13-,17-/m1/s1
InChIKeyJZPKCOFQLVLYMD-CXAGYDPISA-N
MW389.91 g/mol
LogP2.45
Rot. Bonds5

About 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one

7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136600959) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
PubChem CID136600959
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CC=C2CN1C[C@H](CSc2ccc(Cl)cc2)[C@H](O)C1
InChIInChI=1S/C19H20ClN3O2S/c20-14-2-4-15(5-3-14)26-10-13-8-23(9-17(13)24)7-12-1-6-16-18(12)21-11-22-19(16)25/h1-5,11,13,17,24H,6-10H2,(H,21,22,25)/t13-,17-/m1/s1
InChIKeyJZPKCOFQLVLYMD-CXAGYDPISA-N
XLogP2.45
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one (CID 136600959) is 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]cnc2c1CC=C2CN1C[C@H](CSc2ccc(Cl)cc2)[C@H](O)C1.
What is the InChIKey of 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is JZPKCOFQLVLYMD-CXAGYDPISA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c20-14-2-4-15(5-3-14)26-10-13-8-23(9-17(13)24)7-12-1-6-16-18(12)21-11-22-19(16)25/h1-5,11,13,17,24H,6-10H2,(H,21,22,25)/t13-,17-/m1/s1.
What are the key properties of 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 389.91 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).