2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C20H19ClN2O3S — CID 137456175

IUPAC2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESCC1(c2cccc(-c3cc(Cl)c(C(=O)N4CC5(COC(=O)N5)C4)s3)c2)CC1
InChIInChI=1S/C20H19ClN2O3S/c1-19(5-6-19)13-4-2-3-12(7-13)15-8-14(21)16(27-15)17(24)23-9-20(10-23)11-26-18(25)22-20/h2-4,7-8H,5-6,9-11H2,1H3,(H,22,25)
InChIKeyOVJGKKPFIGGRDC-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.05
Rot. Bonds3

About 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456175) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456175
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESCC1(c2cccc(-c3cc(Cl)c(C(=O)N4CC5(COC(=O)N5)C4)s3)c2)CC1
InChIInChI=1S/C20H19ClN2O3S/c1-19(5-6-19)13-4-2-3-12(7-13)15-8-14(21)16(27-15)17(24)23-9-20(10-23)11-26-18(25)22-20/h2-4,7-8H,5-6,9-11H2,1H3,(H,22,25)
InChIKeyOVJGKKPFIGGRDC-UHFFFAOYSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 137456175) is 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is CC1(c2cccc(-c3cc(Cl)c(C(=O)N4CC5(COC(=O)N5)C4)s3)c2)CC1.
What is the InChIKey of 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is OVJGKKPFIGGRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-19(5-6-19)13-4-2-3-12(7-13)15-8-14(21)16(27-15)17(24)23-9-20(10-23)11-26-18(25)22-20/h2-4,7-8H,5-6,9-11H2,1H3,(H,22,25).
What are the key properties of 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 402.90 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).