(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one

C30H34N2O3S — CID 10907257

IUPAC(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H](CC=C1CC1)N=C(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C30H34N2O3S/c1-29(2)24-17-18-30(29)20-36(34,35)32(26(30)19-24)28(33)25(16-15-21-13-14-21)31-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15,24-26H,13-14,16-20H2,1-2H3/t24-,25+,26+,30-/m1/s1
InChIKeyLIXKWVJNHKJMTL-NHICWYPXSA-N
MW502.68 g/mol
LogP5.37
Rot. Bonds6

About (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one

(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one (PubChem CID 10907257) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
PubChem CID10907257
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H](CC=C1CC1)N=C(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C30H34N2O3S/c1-29(2)24-17-18-30(29)20-36(34,35)32(26(30)19-24)28(33)25(16-15-21-13-14-21)31-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15,24-26H,13-14,16-20H2,1-2H3/t24-,25+,26+,30-/m1/s1
InChIKeyLIXKWVJNHKJMTL-NHICWYPXSA-N
XLogP5.37
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one (CID 10907257) is (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@H](CC=C1CC1)N=C(c1ccccc1)c1ccccc1)[C@H]3C2.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one?
The InChIKey is LIXKWVJNHKJMTL-NHICWYPXSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-29(2)24-17-18-30(29)20-36(34,35)32(26(30)19-24)28(33)25(16-15-21-13-14-21)31-27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15,24-26H,13-14,16-20H2,1-2H3/t24-,25+,26+,30-/m1/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one?
(2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one has a molecular weight of 502.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-4-cyclopropylidene-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one is sourced from PubChem (CID 10907257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).