4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine

C19H27N3O3S3 — CID 142892139

IUPAC4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
SMILESO=C1C(N(S)S(O)=S)CCN1c1ccc(C2(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3S3/c23-18-17(22(26)28(24)27)5-9-21(18)16-3-1-15(2-4-16)19(6-7-19)8-10-20-11-13-25-14-12-20/h1-4,17,26H,5-14H2,(H,24,27)
InChIKeyPQMKGICGMBBIBE-UHFFFAOYSA-N
MW441.64 g/mol
LogP2.16
Rot. Bonds7

About 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine

4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine (PubChem CID 142892139) has the molecular formula C19H27N3O3S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
PubChem CID142892139
Molecular FormulaC19H27N3O3S3
Molecular Weight441.64 g/mol
Exact Mass441.12
IUPAC Name4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
SMILESO=C1C(N(S)S(O)=S)CCN1c1ccc(C2(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3S3/c23-18-17(22(26)28(24)27)5-9-21(18)16-3-1-15(2-4-16)19(6-7-19)8-10-20-11-13-25-14-12-20/h1-4,17,26H,5-14H2,(H,24,27)
InChIKeyPQMKGICGMBBIBE-UHFFFAOYSA-N
XLogP2.16
TPSA56.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine?
The IUPAC name of 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine (CID 142892139) is 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine is O=C1C(N(S)S(O)=S)CCN1c1ccc(C2(CCN3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine?
The InChIKey is PQMKGICGMBBIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S3/c23-18-17(22(26)28(24)27)5-9-21(18)16-3-1-15(2-4-16)19(6-7-19)8-10-20-11-13-25-14-12-20/h1-4,17,26H,5-14H2,(H,24,27).
What are the key properties of 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine?
4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine has a molecular weight of 441.64 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine is sourced from PubChem (CID 142892139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).