(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C22H20N2O4S — CID 124789272

IUPAC(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C22H20N2O4S/c1-28-11-10-23-21(26)17-15-9-8-13-5-2-3-6-14(13)24(15)19(18(17)22(23)27)20(25)16-7-4-12-29-16/h2-9,12,15,17-19H,10-11H2,1H3/t15-,17-,18-,19-/m0/s1
InChIKeyCSEZIKXGSARMAM-WNHJNPCNSA-N
MW408.48 g/mol
LogP2.46
Rot. Bonds5

About (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124789272) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124789272
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C22H20N2O4S/c1-28-11-10-23-21(26)17-15-9-8-13-5-2-3-6-14(13)24(15)19(18(17)22(23)27)20(25)16-7-4-12-29-16/h2-9,12,15,17-19H,10-11H2,1H3/t15-,17-,18-,19-/m0/s1
InChIKeyCSEZIKXGSARMAM-WNHJNPCNSA-N
XLogP2.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

(10R,11R,15S,16R)-13-(3-methoxypropyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98446739
(10R,11R,15S,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124790261
(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461012
(10S,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461082
(10S,11R,15S,16R)-13-butyl-5-chloro-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124823555
(10S,11R,15S,16R)-13-(2-methoxyethyl)-5,8-dimethyl-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771634
16-benzoyl-13-propyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 5220887
(3-nitro-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl)-thiophen-2-ylmethanone
CID 4134249
[4-[(10R,11S,15R,16S)-12,14-dioxo-13-(2-phenylethyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 40929675
(10S,11R,15R,16S)-13-butyl-16-(2,2-dimethylpropanoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51450155
16-(4-methoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3272272
16-(2,2-dimethylpropanoyl)-13-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 4890594

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124789272) is (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@@H]21.
What is the InChIKey of (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is CSEZIKXGSARMAM-WNHJNPCNSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-28-11-10-23-21(26)17-15-9-8-13-5-2-3-6-14(13)24(15)19(18(17)22(23)27)20(25)16-7-4-12-29-16/h2-9,12,15,17-19H,10-11H2,1H3/t15-,17-,18-,19-/m0/s1.
What are the key properties of (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 408.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15S,16S)-13-(2-methoxyethyl)-16-(thiophene-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124789272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).